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In this work, the interfacial atomic bonding process and atom-matching structure of Al atoms deposited on the crystal plane of CoCrFeNi HEA were investigated by first-principles calculations. The relevant physical parameters, including crystal structure, lattice constants, chemical bonding, and differential charge distribution, were studied in detail. The results showed that the constructed crystal model of CoCrFeNi HEA has a stable structure, and the binding energy of Al atoms deposited constantly on different crystal planes at different sites is less than −16.21 eV, indicating a strong interface bonding ability. With the increase in deposited atoms, the material is subjected to a phase transition from two-dimensional chemical adsorption of Al atoms in a single layer to three-dimensional chemical binding of the bulk. Furthermore, the electron cloud occurred through the interaction of positive and negative charges at the interface, indicating that the charge has been transferred along with a chemical bond between Al and CoCrFeNi atoms. It can be thought that the interface formed a stable structure and possessed low mismatch stress. This work provides a theoretical basis for designing CoCrFeNi series HEA-reinforced Al matrix composites. [ABSTRACT FROM AUTHOR]

The deformation-induced surface roughening of an Al-Mg alloy is analyzed using a combination of experiments and modeling. A mesoscale oligocrystal of AA5052-O, obtained by recrystallization annealing and subsequent thickness reduction by machining, that contains approx. 40 grains is subjected to uniaxial tension. The specimen contains one layer of grains through the thickness. A laser confocal microscope is used to measure the surface topography of the deformed specimen. A finite element model with realistic (non-columnar) shapes of the grains based on a pair of Electron Back-Scatter Diffraction (EBSD) scans of a given specimen is constructed using a custom-developed shape interpolation procedure. A Crystal Plasticity Finite Element (CPFE) framework is then applied to the voxel model of the tension test of the oligocrystal. The unknown material parameters are determined inversely using an efficient, custom-built optimizer. Predictions of the deformed shape of the specimen, surface topography, evolution of the average roughness with straining and texture evolution are compared to experiments. The model reproduces the averaged features of the problem, while missing some local details. As an additional verification of the CPFE model, the statistics of surface roughening are analyzed by simulating uniaxial tension of an AA5052-O polycrystal and comparing it to experiments. The averaged predictions are found to be in good agreement with the experimentally observed trends. Finally, using the same polycrystalline specimen, texture–morphology relations are discovered, using a symbolic Monte Carlo approach. Simple relations between the Schmid factor and roughness can be inferred purely from the experiments. Novelties of this work include: realistic 3D shapes of the grains; efficient and accurate identification of material parameters instead of manual tuning; a fully analytical Jacobian for the crystal plasticity model with quadratic convergence; novel texture–morphology relations for polycrystal. [ABSTRACT FROM AUTHOR]

In the current work, a multiscale model was developed coupling a macro-model with the macromechanical physically based yield strength and a crystal plasticity model with micromechanical properties and realistic grain orientation based on the representative volume element. The simulation results show that the effect of microstructure on the macromechanical properties can be considered in the macro constitutive model due to a good consistency between experimental and computed results; whereas solid strengthening, grain boundaries, and dislocation density played a more crucial role than others. Besides coupling simulation and microstructure by EBSD, the microstructure evolution can be well explained by the micromechanical model. Strain is related to the grain orientation, leading to inhomogeneous deformation, forming the various Schmid factor and slip systems. A plastic strain occurs close to the grain boundaries and declines into the grain, resulting in higher kernel average misorientation (KAM) and geometry necessary dislocations (GNDs) in the grain boundaries. The higher the loading, the higher the local strain. Shear bands with around 45 degrees can be formed, resulting in crack initiation and tensile shear failure. This work has developed the guidance of structural integrity assessment and prediction of mechanical properties for the engineering material and components. [ABSTRACT FROM AUTHOR]

In this study, a new eco-friendly kaolinite–cellulose (Kaol/Cel) composite was prepared from waste red bean peels (Phaseolus vulgaris) as a source of cellulose to serve as a promising and effective adsorbent for the removal of crystal violet (CV) dye from aqueous solutions. Its characteristics were investigated through the use of X-ray diffraction, Fourier-transform infrared spectroscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and zero-point of charge (pHpzc). The Box–Behnken design was used to improve CV adsorption on the composite by testing its primary affecting factors: loading Cel into the composite matrix of Kaol (A: 0–50%), adsorbent dosage (B: 0.02–0.05 g), pH (C: 4–10), temperature (D: 30–60 °C), and duration (E: 5–60 min). The significant interactions with the greatest CV elimination efficiency (99.86%) are as follows: BC (adsorbent dose vs. pH) and BD (adsorbent dose vs. temperature) at optimum parameters (A: 25%, B: 0.05 g, C: 10, D: 45 °C, and E: 17.5 min) for which the CV's best adsorption capacity (294.12 mg/g) was recorded. The Freundlich and pseudo-second-order kinetic models were the best isotherm and kinetic models fitting our results. Furthermore, the study investigated the mechanisms responsible for eliminating CV by utilizing Kaol/Cel–25. It detected multiple types of associations, including electrostatic, n-π, dipole–dipole, hydrogen bonding interactions, and Yoshida hydrogen bonding. These findings suggest that Kaol/Cel could be a promising starting material for developing a highly efficient adsorbent that can remove cationic dyes from aqueous environments. [ABSTRACT FROM AUTHOR]

This study aimed to propose a new approach for predicting the warm deformation behaviour of AA2060-T8 sheets by coupling computational homogenization (CH) with crystal plasticity (CP) modeling. Firstly, to reveal the warm deformation behaviour of the AA2060-T8 sheet, isothermal warm tensile testing was accomplished using a Gleeble-3800 thermomechanical simulator at the temperatures and strain rates that varied from 373 to 573 K and 0.001 to 0.1 s−1. Then, a novel crystal plasticity model was proposed for describing the grains' behaviour and reflecting the crystals' actual deformation mechanism under warm forming conditions. Afterward, to clarify the in-grain deformation and link the mechanical behaviour of AA2060-T8 with its microstructural state, RVE elements were created to represent the microstructure of AA2060-T8, where several finite elements discretized every grain. A remarkable accordance was observed between the predicted results and their experimental counterparts for all testing conditions. This signifies that coupling CH with CP modelling can successfully determine the warm deformation behaviour of AA2060-T8 (polycrystalline metals) under different working conditions. [ABSTRACT FROM AUTHOR]

1,1′-Dihydroxy-5,5′-bi-tetrazolium dihydroxylamine salt (TKX-50) is a new type of high-energy low-sense explosive with great application value, but TKX-50 made directly from the reaction has problems such as irregular crystal morphology and relatively large length-diameter, and these factors seriously affect the sensitivity of TKX-50 and limit its large-scale application. The internal defects of TKX-50 crystals have a great influence on their weakness, and studying its related properties is of great theoretical significance and application value. To further investigate the microscopic properties of TKX-50 crystals and to explore the connection between microscopic parameters and macroscopic susceptibility, this paper reports the use of molecular dynamics simulations to construct TKX-50 crystal scaling models with three types of defects—vacancy, dislocation and doping—and conducts molecular dynamics simulations. The influence of TKX-50 crystal defects on the initiation bond length, density, bonding diatomic interaction energy, and cohesive energy density of the crystal was obtained. The simulation results show that the models with a higher bond length of the initiator bond and higher percentage activated the initiator's N-N bond and lowered the bond-linked diatomic energy, cohesive energy density, and density corresponding to higher crystal sensitivities. This led to a preliminary connection between TKX-50 microscopic model parameters and macroscopic susceptibility. The results of the study can provide a reference for the design of subsequent experiments, and the research method can be extended to the research work on other energy-containing materials. [ABSTRACT FROM AUTHOR]

Cement clinkers containing mainly belite (β-C2S as a model crystal), replacing alite, offer a promising solution for the development of environmentally friendly solutions to reduce the high level of CO2 emissions in the production of Portland cement. However, the much lower reactivity of belite compared to alite limits the widespread use of belite cements. Therefore, this work presents a fundamental atomistic computational approach for comprehending and quantifying the mesoscopic forward dissolution rate of β-C2S, applied to two reactive crystal facets of (100) and ( 1 ¯ 00 ). For this, an atomistic kinetic Monte Carlo (KMC) upscaling approach for cement clinker was developed. It was based on the calculated activation energies (ΔG*) under far-from-equilibrium conditions obtained by a molecular dynamic simulation using the combined approach of ReaxFF and metadynamics, as described in the Part 1 paper in this Special Issue. Thus, the individual atomistic dissolution rates were used as input parameters for implementing the KMC upscaling approach coded in MATLAB to study the dissolution time and morphology changes at the mesoscopic scale. Four different cases and 21 event scenarios were considered for the dissolution of calcium atoms (Ca) and silicate monomers. For this purpose, the (100) and ( 1 ¯ 00 ) facets of a β-C2S crystal were considered using periodic boundary conditions (PBCs). In order to demonstrate the statistical nature of the KMC approach, 40 numerical realizations were presented. The major findings showed a striking layer-by-layer dissolution mechanism in the case of an ideal crystal, where the total dissolution rate was limited by the much slower dissolution of the silicate monomer compared to Ca. The introduction of crystal defects, namely cutting the edges at two crystal boundaries, increased the overall average dissolution rate by a factor of 519. [ABSTRACT FROM AUTHOR]

The justification of the applicability of constitutive models to exploring technological processes requires a detailed analysis of their performance when they are used to describe loadings including the complex loading mode that is characteristic of these processes. This paper considers the effect of equivalent stress overshooting after the strain-path changes known to occur in metals and alloys. The macrophenomenological and multilevel models, which are based on crystal plasticity, account for this effect by applying anisotropic yield criteria at the macro- and mesolevels, respectively. We introduce a two-level constitutive statistical inelastic deformation model (identified for aluminum) that incorporates the popular simple phenomenological anisotropic hardening law for describing the behavior of FCC polycrystals. The results of the numerical simulation are in satisfactory agreement with existing experimental data. Statistical analysis of the motion of a mesostress in the stress space on the crystallite yield surface is performed. The obtained data are compared with the results found using the isotropic hardening law. The results clarify the simulation details of statistical crystal plasticity models under loading with strain-path changes in materials and demonstrate their suitability for describing the processes under consideration. [ABSTRACT FROM AUTHOR]

Significant efforts have been made to improve adsorbents capable of eliminating pollutants from aqueous solutions, making it simple and quick to separate from the treated solution. In the current study, the removal of Crystal Violet Dye (CVD) from an aqueous synthetic solution onto a marine diatom alga, Skeletonema costatum, was investigated. Different experiments were conducted as a function of different pH, contact time, adsorbent dosage, temperature, and initial CVD concentration. The highest adsorption efficiency (98%) was obtained at 0.4 g of S. costatum, pH 3, and a contact time of 120 min, at 25 °C. Furthermore, Fourier-transform infrared spectroscopy (FTIR) results display that binding of CVD on S. costatum may occur by electrostatic and complexation reactions. Moreover, the Brunauer–Emmett–Teller surface area analysis (BET) obtained was 87.17 m2 g−1, which, in addition to a scanning electron microscope (SEM), reveals large pores that could enhance the uptake of large molecules. However, the equilibrium adsorption models were conducted by Halsey, Langmuir, Freundlich, Henderson, and Tempkin isotherm. In addition, multilayer adsorption isotherm best described the uptake of CVD onto S. costatum. The maximum monolayer adsorption capacity (qmax) was 6.410 mg g−1. Moreover, thermodynamic parameters of the adsorption studies suggested that the uptake of CVD onto S. costatum was endothermic and spontaneous. The pseudo-first-order, pseudo-second-order, and intra-particle diffusion kinetic equations were applied to model the adsorption kinetic data. It was seen that the kinetics of the adsorption may be described using pseudo-second-order kinetic equations. Finally, the present work concluded that the marine diatom alga S. costatum is suitable as a natural material for the adsorption of CVD. [ABSTRACT FROM AUTHOR]

The unique microstructure of the alloy AlSi10Mg produced by the laser-based powder bed fusion of metals (PBF-LB/M) provides high-strength and high-strain-hardening capabilities of the material. The microstructure and mechanical properties of 3D-printed, i.e., additively manufactured, AlSi10Mg are significantly altered by post-building heat-treatment processes applied in order to tailor the final properties of the parts. Using an accurate computational model to predict and improve the mechanical performance of 3D-printed samples considering their microstructural features can accelerate their employment in envisaged applications. The present study aims to investigate the correlation between microstructural features and the mechanical behavior of as-built, direct-aged, and T6 heat-treated samples of PBF-LB/M AlSi10Mg under tensile loading using experiment and microstructure-sensitive modeling approaches. Nanoindentation tests are used to calibrate the parameters of the constitutive models for the Al and Si-rich phases. The experimental investigations revealed that heat treatment significantly changes the sub-grain morphology of the Si-rich phase, and this can have a considerable effect on the mechanical behavior of the components. The effect of the modeling of the Si-rich phase in the representative volume elements on the prediction of mechanical behavior is investigated using the J2 plasticity model. The combination of the crystal plasticity model for Al and the J2 plasticity model for the Si-rich phase is used to predict the tensile properties of the as-built and heat-treated states. The predicted results are in good agreement with the experimental results. This approach can be used to understand the microstructure–property relationship of PBF-LB/M AlSi10Mg and eventually tailor heat treatment for PBF-LB/M AlSi10Mg based on the requirement of the application. [ABSTRACT FROM AUTHOR]

As an important component carrying the core function and service life of switching appliances, the selection and improvement of electrical contact materials is of great significance. AgSnO2, which is non-toxic, environmentally friendly and has excellent performance, has become the most promising contact material to replace AgCdO. However, it has deficiencies in machinability and electrical conductivity. The property of AgSnO2 contact material was improved by doping element Cr. The relationship between the mechanical and electrical properties of AgSnO2 contact materials and doping concentrations were investigated and analyzed by simulation and experiment. Based on the first principle, the elastic constants of supercell models Sn1−xCrxO2 (x = 0, 0.083, 0.125, 0.167, 0.25) were calculated. The results show that the material with a doping ratio of 25% is least prone to warp and crack, and the material with a doping ratio of 12.5% has the best toughness and ductility and the lowest hardness, which leads to molding and is subsequently easier to process. The Cr-doped AgSnO2 contacts with different doping proportions were prepared by the sol–gel and powder metallurgy method. Additionally, their physical performance and electrical contact properties were measured in experiments. The results show that the doped SnO2 powders prepared by the sol–gel method realize integration doping, which is consistent with the crystal model constructed in the simulation calculation. Sn0.875Cr0.125O2 has lower hardness, which is beneficial to process and form. Doping helps to stabilize the arc root, inhibit the ablation of contact by arc, reduces arc duration and arc energy, improves the resistance to arc erosion of AgSnO2 contact material, and makes electrical contact performance more stable. The contact material with a doping concentration of 16.7% has the best arc erosion resistance. [ABSTRACT FROM AUTHOR]

The current study focuses on the modeling of two-phase γ - γ ′ nickel-based superalloys, utilizing multi-scale approaches to simulate and predict the creep behaviors through crystal plasticity finite element (CPFE) platforms. The multi-scale framework links two distinct levels of the spatial spectrum, namely, sub-grain and homogenized scales, capturing the complexity of the system responses as a function of a tractable set of geometric and physical parameters. The model considers two dominant features of γ ′ morphology and composition. The γ ′ morphology is simulated using three parameters describing the average size, volume fraction, and shape. The sub-grain level is expressed by a size-dependent, dislocation density-based constitutive model in the CPFE framework with the explicit depiction of γ - γ ′ morphology as the building block of the homogenized scale. The homogenized scale is developed as an activation energy-based crystal plasticity model reflecting intrinsic composition and morphology effects. The model incorporates the functional configuration of the constitutive parameters characterized over the sub-grain γ - γ ′ microstructural morphology. The developed homogenized model significantly expedites the computational processes due to the nature of the parameterized representation of the dominant factors while retains reliable accuracy. Anti-Phase Boundary (APB) shearing and, glide-climb dislocation mechanisms are incorporated in the constitutive model which will become active based on the energies associated with the dislocations. The homogenized constitutive model addresses the thermo-mechanical behavior of nickel-based superalloys for an extensive temperature domain and encompasses orientation dependence as well as the loading condition of tension-compression asymmetry aspects. The model is validated for diverse compositions, temperatures, and orientations based on previously reported data of single crystalline nickel-based superalloy. [ABSTRACT FROM AUTHOR]

As a typical representative of natural structural colors, the wings of butterflies living in different zones present colors due to different chromogenic mechanisms. In this work, Papilio maackii, a common species of butterfly living in China, was studied in order to clarify the photophysics of its wing scales. A FESEM was applied to observe the microstructure of the scales, and we found that they have a periodic photonic crystal structure. X-ray photoelectron spectroscopy was applied to clarify the wings' chemical composition. Additionally, the optical properties of the scales were investigated using a UV-vis-NIR microspectrophotometer. Then, a simplified three-dimensional photonic crystal model was built according to the microstructure of the wing scales, and the plane-wave expansion method was used to calculate the band gap. The correlation between the calculated band gap and the practical reflective spectrum was also established for the wing scales of Papilio maackii. [ABSTRACT FROM AUTHOR]

We report near- and far-field computer simulations of synchrotron X-ray phase-contrast images using a micropipe in a SiC crystal as a model system. Experimental images illustrate the theoretical results. The properties of nearly perfect single crystals of silicon carbide are strongly affected by μm-sized pores even if their distribution in a crystal bulk is sparse. A non-destructive technique to reveal the pores is in-line phase-contrast imaging with synchrotron radiation. A quantitative approach to evaluating pore sizes is the use of computer simulations of phase-contrast images. It was found that near-field phase-contrast images are formed at very short distances behind a sample. We estimated these distances for tiny pores. The Fresnel zones did not provide any information on the pore size in the far-field, but a contrast value within the first Fresnel zone could be used for simulations. Finally, general problems in evaluating a micro-pore size via image analysis are discussed. [ABSTRACT FROM AUTHOR]

Lath martensite is a complex hierarchical compound structure that forms during rapid cooling of carbon steels from the austenitic phase. At the smallest, i.e., 'single crystal' scale, individual, elongated domains, form the elemental microstructural building blocks: the name-giving laths. Several laths of nearly identical crystallographic orientation are grouped together to blocks, in which–depending on the exact material characteristics–clearly distinguishable subblocks might be observed. Several blocks with the same habit plane together form a packet of which typically three to four together finally make up the former parent austenitic grain. Here, a fully parametrized approach is presented which converts an austenitic polycrystal representation into martensitic microstructures incorporating all these details. Two-dimensional (2D) and three-dimensional (3D) Representative Volume Elements (RVEs) are generated based on prior austenite microstructure reconstructed from a 2D experimental martensitic microstructure. The RVEs are used for high-resolution crystal plasticity simulations with a fast spectral method-based solver and a phenomenological constitutive description. The comparison of the results obtained from the 2D experimental microstructure and the 2D RVEs reveals a high quantitative agreement. The stress and strain distributions and their characteristics change significantly if 3D microstructures are used. Further simulations are conducted to systematically investigate the influence of microstructural parameters, such as lath aspect ratio, lath volume, subblock thickness, orientation scatter, and prior austenitic grain shape on the global and local mechanical behavior. These microstructural features happen to change the local mechanical behavior, whereas the average stress–strain response is not significantly altered. Correlations between the microstructure and the plastic behavior are established. [ABSTRACT FROM AUTHOR]

The size (grain size and specimen size) effect makes traditional macroscopic forming technology unsuitable for a microscopic forming process. In order to investigate the size effect on mechanical properties and deformation behavior, pure copper wires (diameters range from 50 μm to 500 μm) were annealed at different temperatures to obtain different grain sizes. The results show that a decrease in wire diameter leads to a reduction in tensile strength, and this change is pronounced for large grains. The elongation of the material is in linear correlation to size factor D/d (diameter/grain size), i.e., at the same wire diameter, more grains in the section bring better plasticity. This phenomenon is in relationship with the ratio of free surface grains. A surface model combined with the theory of single crystal and polycrystal is established, based on the relationship between specimen/grain size and tensile property. The simulated results show that the flow stress in micro-scale is in the middle of the single crystal model (lower critical value) and the polycrystalline model (upper critical value). Moreover, the simulation results of the hybrid model calculations presented in this paper are in good agreement with the experimental results. [ABSTRACT FROM AUTHOR]

Due to the rapid cooling and directional heat flow inherent in metal-based additive manufacturing, Ti-6Al-4V results in epitaxial grain growth and a fiber texture of the prior β phase. While Ti-6Al-4V produced via powder bed, electron beam melted processing can exhibit a range of strength characteristics, recent studies have shown superior strength properties, compared to similar orientations, of conventional plate material (AMS 4911) across a range of elevated temperatures (204 to 371 °C). To investigate this phenomenon, a series of crystal plasticity models was developed for the representative grain structures of Ti-6Al-4V to rationalize if the columnar, fiber texture produced by additive manufacturing (AM) was sufficient to explain the observed strength attributes. As a first step towards understanding this behavior, the grain structure was characterized via electron backscattering diffraction for AM material taken from four specimens (with different build directions), as well as material taken from baseline plate material (along and transverse to the rolling direction), and the resulting microstructures were modeled via a crystal plasticity framework. As expected, the results showed the AM material accounting for only the α grain structure was stronger in the vertical builds and weaker in the horizontal builds compared to the conventional plate counterparts. This suggested that grain morphology and α grain orientation alone provided some information about the relative strengths, but did not explain the overall trends observed from the experiments. To account for the role of texture, the characterized α phase was converted, via variant selection, to its prior β phase for use in the simulations. The results showed that each simulation of the AM prior β phase exhibited a higher strength compared to the baseline plate material, except for one specimen (horizontally built), which had large colonies of soft microtextured regions for the prior β structure. This suggests that some variability was experienced (as anticipated), but the texture (especially of the prior β macrozones) was a key contributor for the unusually high strength observed of the AM Ti-6Al-4V material. [ABSTRACT FROM AUTHOR]

Constitutive models for plastic deformation of metals are typically based on flow rules determining the transition from elastic to plastic response of a material as function of the applied mechanical load. These flow rules are commonly formulated as a yield function, based on the equivalent stress and the yield strength of the material, and its derivatives. In this work, a novel mathematical formulation is developed that allows the efficient use of machine learning algorithms describing the elastic-plastic deformation of a solid under arbitrary mechanical loads and that can replace the standard yield functions with more flexible algorithms. By exploiting basic physical principles of elastic-plastic deformation, the dimensionality of the problem is reduced without loss of generality. The data-oriented approach inherently offers a great flexibility to handle different kinds of material anisotropy without the need for explicitly calculating a large number of model parameters. The applicability of this formulation in finite element analysis is demonstrated, and the results are compared to formulations based on Hill-like anisotropic plasticity as reference model. In future applications, the machine learning algorithm can be trained by hybrid experimental and numerical data, as for example obtained from fundamental micromechanical simulations based on crystal plasticity models. In this way, data-oriented constitutive modeling will also provide a new way to homogenize numerical results in a scale-bridging approach. [ABSTRACT FROM AUTHOR]

Dual phase (DP) steels provide good strength and ductility properties. Nevertheless, their forming capability is limited due to the damage characteristics of their constituting microstructural phases and interfaces. In this work, a specific type of interface is analysed, i.e., prior austenite grain boundaries (PAGBs). In the literature, prior austenite grain boundary fracture has been reported as an important damage mechanism of DP-steels. The influence of the morphology of phase boundaries near the PAGB and the role of the martensite substructure in the vicinity of a PAGB on damage initiation is analysed. The experimentally observed preferred sites of crack nucleation along the PAGB are assessed and clarified. A finite strain rate dependent crystal plasticity model accounting for the anisotropic elasto-plasticity of martensite (and also ferrite) was applied to an idealized volume element approximating a typical small-scale PAGB microstructure. The boundary value problem is solved using a fast Fourier transform (FFT) based spectral solver. The role of crystallography and geometrical features within the volume element is studied using simulations. Results are discussed considering possibly dominant regimes of elasticity and plasticity. [ABSTRACT FROM AUTHOR]

Uniaxial tensile flow properties of a duplex Ti-6.6Al-3.3Mo-1.8Zr-0.29Si alloy in a temperature range from 213 K to 573 K are investigated through crystal plasticity modelling. Experimental results indicate that the initial yield stress of the alloy decreases as the temperature increases, while its work-hardening behavior displays temperature insensitivity. Considering such properties of the alloy, the dependence of the initial critical resolved shear stress (CRSS) on temperature is taken into account in the polycrystal plasticity modelling. Good coincidence is obtained between modelling and the experimental results. The determined values of CRSS for slip systems are comparable to the published data. The proposed polycrystalline model provides an alternative method for better understanding the microstructure–property relationship of α + β titanium alloys at different temperatures in the future. [ABSTRACT FROM AUTHOR]

One ambitious objective of Integrated Computational Materials Engineering (ICME) is to shorten the materials development cycle by using computational materials simulation techniques at different length scales. In this regard, the most important aspects are the prediction of the microstructural evolution during material processing and the understanding of the contributions of microstructural features to the mechanical response of the materials. One possible solution to such a challenge is to apply the Phase Field (PF) method because it can predict the microstructural evolution under the influence of different internal or external stimuli, including deformation. To accomplish this, it is necessary to take into account plasticity or, specifically, non-homogeneous plastic deformation, which is particularly important for investigating the size effects in materials emerging at the micron length scale. In this work, we present quasi-2D simulations of plastic deformation in a face centred cubic system using a finite strain formulation. Our model consists of dislocation-based strain gradient crystal plasticity implemented into a PF code. We apply this model to study the influence of grain size on the mechanical behavior of polycrystals, which includes dislocation storage and annihilation. Furthermore, the initial state of the material before deformation is also considered. The results show that a dislocation-based strain gradient crystal plasticity model can capture the Hall-Petch effect in many aspects. The model reproduced the correct functional dependence of the flow stress of the polycrystal on grain size without assigning any special properties to the grain boundaries. However, the predicted Hall-Petch coefficients are significantly smaller than those found typically in experiments. In any case, we found a good qualitative agreement between our findings and experimental results. [ABSTRACT FROM AUTHOR]

Micromechanical fatigue lifetime predictions, in particular for the high cycle fatigue regime, require an appropriate modelling of mean stress effects in order to account for lifetime reducing positive mean stresses. Focus of this micromechanical study is the comparison of three selected fatigue indicator parameters (FIPs), with respect to their applicability to different total strain ratios. In this work, investigations are performed on the modelling and prediction of the fatigue crack initiation life of the martensitic high-strength steel SAE 4150 for two different total strain ratios. First, multiple martensitic statistical volume elements (SVEs) are generated by multiscale Voronoi tessellations. Micromechanical fatigue simulations are then performed on these SVEs by means of a crystal plasticity model to obtain microstructure dependent fatigue responses. In order to account for the material specific fatigue damage zone, a non-local homogenisation scheme for the FIPs is introduced for lath martensitic microstructures. The numerical results of the different non-local FIPs are compared with experimental fatigue crack initiation results for two different total strain ratios. It is concluded that the multiaxial fatigue criteria proposed by Fatemi-Socie is superior for predicting fatigue crack initiation life to the energy dissipation criteria and the accumulated plastic slip criteria for the investigated total strain ratios. [ABSTRACT FROM AUTHOR]

With the rapid development of nano-preparation processes, nanocrystalline materials have been widely developed in the fields of mechanics, electricity, optics, and thermal physics. Compared to the case of coarse-grained or amorphous materials, plastic deformation in nanomaterials is limited by the reduction in feature size, so that they generally have high strength, but the toughness is relatively high. The "reciprocal relationship" between the strength and toughness of nanomaterials limits the large-scale application and development of nanomaterials. Therefore, the maintenance of high toughness while improving the strength of nanomaterials is an urgent problem to be solved. So far, although the relevant mechanism affecting the deformation of nanocrystalline materials has made a big breakthrough, it is still not very clear. Therefore, this paper introduces the basic deformation type, mechanism, and model of single crystals, polycrystalline materials, and thin films, and aims to provide literature support for future research. [ABSTRACT FROM AUTHOR]

As the characteristic scale of products and production processes decreases, the plasticity phenomena observed start to deviate from those evidenced at the macroscale. The current research aims at investigating this gap using a lower-order gradient enhanced approach both using phenomenological continuum level as well as crystal plasticity models. In the phenomenological approach, a physically based hardening model relates the flow stress to the density of dislocations where it is assumed that the sources of immobile dislocations are both statistically stored (SSDs) as well as geometrically necessary dislocations (GNDs). In the crystal plasticity model, the evolution of the critical resolved shear stress is also defined based on the total number of dislocations. The GNDs are similarly incorporated in the hardening based on projecting the plastic strain gradients through the Burgers tensor on slip systems. A rate-independent formulation is considered that eliminates any artificial inhomogeneous hardening behavior due to numerical stabilization. The behavior of both models is compared in simulations focusing on the effect of structurally imposed gradients versus the inherent gradients arising in crystal plasticity simulations. [ABSTRACT FROM AUTHOR]