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Having a full understanding of the precipitate and its mechanical response in aged Al–Mg–Si alloys is challenging. This work builds a comprehensive analysis framework that integrates artificial aging precipitation simulations and mechanical property predictions. By inputting information such as alloy composition, aging temperature, aging time and some material parameters, the statistical distribution of precipitates and the solid solution phase in the matrix can be obtained from Kampmann and Wagner numerical (KWN) method. Then from the results of age precipitation simulations, the key constitutive parameters for the alloy-specific strength and strain hardening behavior were calculated. Additionally, the single crystal properties of pure Al were taken into account to simulate the uniaxial tensile behavior of the different alloys with the crystal plasticity finite element method. The simulated stress–strain curves of three Al–Mg–Si alloys with different Mg and Si contents agree well with the experimental measurements. In addition, the anisotropy and stress–strain distribution characteristics of the alloys are also well captured in the present simulations. Different from previous studies, this study is based on the main role of precipitate in enhancing the mechanical properties of aluminum alloys, and the decisive constitutive parameters of crystal plasticity are obtained through microstructure simulation based on KWN method, which is not only limited to Al–Mg–Si alloys, but also applicable to other aging precipitation alloys. [ABSTRACT FROM AUTHOR]

Accurate diffusivities and atomic mobility parameters of fcc Cu–Mn–Si alloys are essential to understand the growth behavior of Mn barrier layer between the Cu interconnect and Si-based dielectric in microelectronic integrated circuits. Totally twelve diffusion couples of fcc Cu–Mn–Si alloys at 923, 1023 and 1123 K are prepared and their composition profiles are determined by EPMA technique. The composition profiles are input in CALTPP program to extract the interdiffusivity matrices by the Matano–Kirkaldy method (version 1) and numerical inverse approach (version 2). Then, the corresponding atomic mobilities are evaluated based on these two versions of diffusivities, respectively. The quality of these two versions of atomic mobility parameters is examined by comparing the diffusion behaviors between the model-predicted and measured ones. In the current work, atomic mobilities of version 2 are recommended on account of their better consistency with composition profiles. The three-dimensional main interdiffusion coefficients, activation energy and frequency-factor planes of fcc Cu–Mn–Si alloys are constructed to display the composition- and temperature-dependent diffusion properties. The reliable atomic mobility parameters obtained in this work are key input for the computation design for multi-component Cu alloys. [ABSTRACT FROM AUTHOR]

Utilizing the solid–solid diffusion couples with the electron probe microanalysis technique, the composition-dependent ternary interdiffusion coefficients in fcc Al-Cu-Sn alloys at 1073 K were determined via the Whittle and Green method. Based on the experimentally determined interdiffusion coefficients at 1073 K combined with thermodynamic descriptions of fcc phase, atomic mobilities of Al, Cu, and Sn in fcc Al-Cu-Sn alloys were assessed by using CALTPP (Calculation of thermophysical properties) software. The quality of the assessed kinetic characteristics was confirmed by the comprehensive comparisons between various model-predicted diffusion behaviors and the experimental ones, including concentration profiles and diffusion paths. [ABSTRACT FROM AUTHOR]

On the basis of measured interdiffusivity matrices from our previous research and thermodynamic descriptions, atomic mobilities for fcc_A1 Co–V–W alloys were evaluated by diffusion controlled transformation software. For the purpose of verifying the reliability of the present atomic mobilities, comparisons between the predicted data containing interdiffusivity matrices, composition profiles, as well as diffusion paths and the experimental ones were conducted. The results demonstrate that presently obtained atomic mobilities can reproduce experimental data reasonably. Furthermore, three-dimensional surfaces for the diagonal interdiffusivities at 1373, 1423 and 1473 K were plotted and were compared with measured ones, from which the pre-exponential factor and activation energy for elements V and W were then derived by means of Arrhenius equation. It is worth mentioning that all of the composition profiles and diffusion paths at three temperatures can be reasonably predicted by the present atomic mobilities containing only two ternary interaction parameters. Such a high simulation accuracy is rarely reported in the literature. The present atomic mobilities contribute to computational design for novel Co-based superalloys and multi-component cemented carbides. [ABSTRACT FROM AUTHOR]

Accurate interdiffusion information is not only useful to determine alloy stability under long-term service conditions but also valuable in dealing with processing design. The work entailed an initial preparation of four beta phase Mo-Ti diffusion couples, which were used to determine the composition-dependent interdiffusivities at 1273, 1373, 1423 and 1473 K to validate the literature data and provide new experimental data over the whole composition range. Besides, utilizing 18 groups of bulk diffusion couples applied to EPMA technique, the composition dependence of ternary interdiffusion coefficients were obtained by using Whittle–Green method along with the uncertainty analysis for the obtained interdiffusion coefficients. The reliability of the experimental interdiffusivities is validated via thermodynamic constraints. Taking Ti as the solvent element, the present work indicates that in the temperature range between 1273 and 1473 K, the ternary interdiffusion coefficients increase by one order of magnitude per 100 K, and the diffusion of Zr is generally faster than that of Mo. The ternary main interdiffusion coefficients D ~ MoMo Ti with different compositions of Zr at 1273, 1373, and 1473 K were compared with the values obtained for the boundary binary Mo-Ti system in both present experimental work and the literature. A composition-dependent decreasing-increasing tendency is observed for D ~ MoMo Ti . [ABSTRACT FROM AUTHOR]

Based on 18 bulk diffusion couples, the composition-dependent interdiffusion coefficients in the fcc Co-V-Mo alloys at 1273, 1373 and 1473 K were obtained from the intersection points of the diffusion couples by means of EPMA technique coupled with the Whittle and Green method. With the experimentally determined interdiffusion coefficients and the critically reviewed experimental diffusivities available in the literature, the atomic mobilities of fcc Co-V-Mo alloys were assessed by means of Diffusion Controlled Transformation (DICTRA) software. The quality of the assessed atomic mobilities was confirmed by the comprehensive comparisons between various DICTRA-calculated diffusion behaviors and the experimental ones, including concentration profiles and diffusion paths. [ABSTRACT FROM AUTHOR]

The accurate interdiffusivity for fcc_A1 Ni–Cr–V system is needed for simulating the microstructure evolution for Ni-based alloys. In order to determine the interdiffusivity, totally fifteen diffusion couples bound with fcc_A1 Ni–Cr–V alloys were prepared in the present work. Both EPMA (Electron Probe Micro-Analysis) and XRD (X-ray diffraction) results can verify that all the samples are of fcc_A1 single phase. The composition profiles of each diffusion couple annealed at 1273, 1373 and 1473 K were measured by EPMA and then were fitted by Boltzmann function. Applied the fitted composition profiles to Matano-Kirkaldy method, the interdiffusivities at the intersection points of every two diffusion paths were obtained. All of the obtained interdiffusivities can satisfy the constraints of the thermodynamic stability. Moreover, in order to obtain the composition-dependent interdiffusivity, two types of the numerical inverse method implemented in a recently developed CALTPP (CALculation of ThermoPhysical Properties) program were utilized in the present work. Both methods can result in consistent composition profiles in comparison with the measured ones and can produce interdiffusivities in good agreements with the ones by Matano-Kirkaldy method. Both methods have advantages which can be selected flexibly. In the present work, the pure mathematical method was recommended due to its higher accuracy. [ABSTRACT FROM AUTHOR]

Kinetic characteristics for Ni–Cu–Mo alloys are critically important for the establishment of the atomic mobility database in Ni-based superalloys. In the present work, the interdiffusion coefficients in fcc Ni–Cu–Mo alloys at 1273, 1373 and 1473 K have been determined from the concentration profiles across the solid–solid diffusion couples by means of EPMA (Electron Probe MicroAnalysis). The kinetic parameters for fcc Ni–Mo alloys are reassessed due to the discordance of self-diffusivity for Ni in fcc Ni–Mo and Ni–Cu phases. On the basis of the obtained interdiffusion coefficients in this work together with the thermodynamic description available in the literature, atomic mobilities of fcc Ni–Cu–Mo alloys were optimized as a function of the temperature and composition by means of CALTPP (CALculation of Thermo-Physical Properties) program. The three-dimensional surfaces for interdiffusivities, pre-exponential factor and activation energy for Cu and Mo were depicted for the purpose of understanding the variation of kinetic phenomenon. Good agreements between the calculated diffusivities, concentration profiles and diffusion paths and the experimental ones indicate that the presently obtained atomic mobilities of fcc Ni–Cu–Mo system are reliable. [ABSTRACT FROM AUTHOR]

The diffusivities of fcc Ni-rich Ni–Cu–Ti alloy have been systematically investigated by means of experimental measurements and an intelligent modeling. Utilizing two bulk diffusion couples without intersection points in diffusion paths together with electron probe microanalysis technique, the interdiffusion coefficients along the whole diffusion path in fcc Ni–Cu–Ti alloy at 1273, 1373 and 1473 K are determined by a novel numerical inverse method. Three new diffusion couples together with two initial diffusion couples are used to obtain the diffusivities by Matano-Kirkaldy method. Two sets of atomic mobilities are established based on the interdiffusion coefficients obtained using numerical inverse method and Matano-Kirkaldy method, respectively, through an intelligent modeling in CALTPP (CALculation of ThermoPhysical Properties) program. The reliability of present two sets of atomic mobilities is verified by comprehensive comparisons between the calculated and experimental properties, including diffusivities, concentration profiles and diffusion paths. A preferable agreement is found in the comparisons where the diffusivities are calculated using numerical inverse method. The present investigation of diffusivities for fcc Ni–Cu–Ti alloy demonstrates that two diffusion couples combined with the numerical inverse method can establish a reliable atomic mobility for the targeted alloys. [ABSTRACT FROM AUTHOR]

The authors regret that the original article was published with some errors. [ABSTRACT FROM AUTHOR]

This article analyzed and studied the concentration mechanism of metal impurities of ULSI multilayered wiring CMP in the special-purpose nanometer SiO2 grinding compound in the substrate chip surface and the process of purification with chelating agent; we also obtained the remarkable effect and the effective application in the microelectron component preparation. [ABSTRACT FROM AUTHOR]

Thermodynamic and diffusion databases are of fundamental importance for material design. In this work, the thermodynamic and diffusion databases for multicomponent U alloys are developed using the CALPHAD (CALculation of PHAse Diagram) method. Thermodynamic models are employed to describe all phases in the U Nb Zr Ti Mo C system in which 7 ternary systems (U Nb Zr, U Zr Ti, U Mo Zr, Mo Nb Zr, Mo Ti Zr, C Nb Zr, and C Nb Ti) are thermodynamically assessed. Thermodynamic descriptions of all sub-systems from both literature and present assessments are integrated into the database with a proper adjustment. The diffusion database is developed for bcc and liquid phases in the U Nb Zr Ti Mo C system. Applications of thermodynamic and diffusion databases are performed using two cases including (a) the stability of γU in the multicomponent system, and (b) discontinuous precipitation simulation in U-14 at.% Nb alloys. It is expected that further progress in CALPHAD-type nuclear materials databases will be an effective contribution to advanced metal fuels design. [ABSTRACT FROM AUTHOR]

Accurate diffusion kinetics information of fcc Co–Ni–Si alloys is essential for developing high-performance Cu–Co–Ni–Si alloys. Eight diffusion couples at the Co–Ni side are assembled to determine the Co- and Ni-basis diffusivities of fcc Co–Ni–Si alloys at 1273 or 1373 K. The diffusivity matrices at the intersection compositions of diffusion paths are determined by the Matano-Kirkaldy method. In addition, the diffusivity matrices along the whole composition profiles and the atomic mobilities of fcc Co–Ni–Si alloys are evaluated by the numerical inverse approach. The reliability of the obtained atomic mobilities is verified by comparing the predicted diffusion phenomena with the experimental ones. Strong cross phenomenon effects among the components are manifested by large negative cross diffusivities, the development of zero flux planes and uphill diffusion phenomena. The uphill diffusion in the fcc Co–Ni–Si system is due to the cross phenomenon between diffusion components. The location of the zero flux plane of a component is usually the intersection between the diffusion path and the iso-activity line for that component through a terminal alloy. Combining the mobility descriptions of the fcc Co–Ni–Si system with the other three sub-ternary systems in the literature, the atomic mobilities in fcc Cu–Co–Ni–Si alloys are constructed. The model-predicted composition profiles of Cu–Co–Ni–Si alloys show a good agreement with the experimental ones, validating the accuracy of the obtained atomic mobilities. • Eight diffusion couples close to Co–Ni side are assembled to determine the Co- and Ni-basis diffusivities of fcc Co–Ni–Si alloys at 1273 or 1373 K. • The diffusivity matrices along the whole composition profiles and the atomic mobilities of fcc Co–Ni–Si alloys are evaluated by the numerical inverse approach incorporated in CALTPP. • Strong diffusional interactions among the components are manifested by large negative cross-diffusion coefficients, the development of zero-flux planes and uphill diffusion behaviors. • The location of zero-flux plane of a component is usually the intersection between the diffusion path and the iso-activity line for that component through a terminal alloy. [ABSTRACT FROM AUTHOR]

There is a hindrance in modeling Gibbs energies of high melting alloys via the CALPHAD approach because of the scarcity of experimental results. All the conventional methods suffer to overcome the practical difficulties at high temperatures. Despite these setbacks, this paper provides a reliable way of using an arc-melting device in conjunction with a pyrometer to measure high-temperature phase transitions and developing a hybrid approach to construct a Ni-Si-Zr phase diagram. First, the preparation of Ni-Si-Zr alloy is via arc-melting technique. Forty-two as-cast sample analyses provide the primary solidifying phase encompassing the Ni-Si-Zr composition domain. Heat-treatment of fifteen samples at 1073 K refines the isothermal section, emphasizing the Zr-rich corner. Ni-Si-Zr alloy's temperature recording using pyrometer in the arc-melting device while cooling after melting reveals novel Ni-Si-Zr's invariant reactions. The time versus temperature graph comparison with its as-cast electron micrograph reveals several phase transitions. The notable research output of this research work is the hybrid approach, including the experiments circumventing hurdles at high temperatures and the first-principles method to calculate the intermetallic phase's formation energy. The hybrid approach in the present work has established a phase diagram and the thermodynamic description over the extensive temperature and composition ranges for a highly complicated ternary system. The presently developed hybrid methodology is also applicable to construct a phase diagram for other complex ternary systems up to ≈ 3700 K. Measurements of high phase transition temperatures and construction of 3D Ni-Si-Zr phase diagram. [Display omitted] • This work presents exhaustive experimental information about Ni-Si-Zr: invariant reaction, phase boundaries, solid-state phase equilibria at 1073 K, and primary solidifying phase details. • Ab initio method calculates the energy of formation of Ni-Si-Zr intermetallic phases. • Clarify the number of Ni-Si-Zr intermetallic phases and their compositionscompositions. • CALPHAD-type modeling of Ni-Si-Zr system. [ABSTRACT FROM AUTHOR]

The comprehensive investigations regarding the diffusion behaviors for Ag–Ge and Cu–Ge solders play key roles in their design and application. However, the diffusion behaviors in fcc Ag–Ge and Cu–Ge binary systems have not been carried out. To fill this gap, their diffusion characteristics were studied in this work based on the measured composition profiles of diffusion couples prepared for fcc Ag/Ag–Ge diffusion couples annealed at 873, 923 and 973 K as well as fcc Cu/Cu–Ge diffusion couples annealed at 1023, 1073 and 1123 K. On the basis of measured composition profiles, the composition-dependent interdiffusivities were calculated by the numerical inverse method incorporated in CALTPP (CALculation of ThermoPhysical Properties) program, which agree well with the ones calculated by the classic Sauer-Freise method. Besides, the atomic mobilities in fcc Ag–Ge and Cu–Ge alloys were assessed based on the diffusivities obtained from the literature and this work. Comparisons between model-predicted diffusion characteristics (viz. composition profiles and interdiffusivities) and experimental ones further validate the reliability of the presently obtained atomic mobilities. Insights gained in this work are of scientific significance and practical benefit for designing new Ge-bearing Ag and Cu solers. [ABSTRACT FROM AUTHOR]

• New diffusion experimental data on Mg–Al–Sn system from 723 to 823 K. • Novel numerical inverse method determined the composition-dependent interdiffusivities. • Accurate atomic mobility for hcp phase in Mg–Al–Sn alloys. For the purpose of studying the diffusion behavior of hcp Mg–Al–Sn alloys, several Mg–Al, Mg–Sn and Mg–Al–Sn alloys were prepared and assembled into ten diffusion couples annealed at 723, 773, 823 K separately. With the aid of the electron probe microanalyzer technique and efficient CALTPP (CALculation of ThermoPhysical Properties) software, the composition dependent interdiffusivities at various temperatures were calculated. After that, the atomic mobilities were evaluated according to the obtained diffusivities in conjunction with available thermodynamic descriptions of the system in literature. Extensive comparisons between the model-predicted and experimental data on diffusion behaviors indicate the reliability of the presently obtained kinetic parameters. It worth noting that the measured composition profiles and diffusion paths can be logically predicted merely with two ternary interaction parameters. The currently obtained atomic mobilities will serve the high-throughput computation design for multi-component Mg alloys. [ABSTRACT FROM AUTHOR]

In this work, a new Al–Mg–Zn alloy was designed based on thermodynamic calculations combined with the concept of cooperative strengthening and toughening. The influence of different aging processes on microstructure and mechanical properties of the designed Al–Mg–Zn alloy was studied using experimental techniques including hardness testing, room-temperature tensile testing, EBSD, and HRTEM. The results indicate that after four different aging heat treatments, fine and uniformly distributed nano T-Mg 32 (Al, Zn) 49 phases have precipitated within the grains. Compared to single-stage aging (140 °C/36 h, 180 °C/7 h), two-stage aging (90 °C/24 h + 140 °C/18 h, 90 °C/24 h + 180 °C/5 h) resulted in a smaller size and an increased number density of precipitated phases within the grains. After the aging process of 90 °C/24 h + 140 °C/18 h, the grains exhibited the smallest precipitated phases, being of 2.77 nm in size and a number density of 1.06 × 1023 #/m³. Additionally, TEM diffraction spot analysis identified the presence of Al 3 (Sc, Zr) precipitates within α-Al matrix. Under the aging process of 90 °C/24 h + 140 °C/18 h, the alloy exhibited superior mechanical properties with a tensile strength of 566 MPa, yield strength of 477 MPa, and elongation of 16.5%. The primary strengthening mechanisms of the presently investigated Al–Mg–Zn alloy include precipitation strengthening, solid solution strengthening, and grain boundary strengthening. A yield strength model considering various strengthening mechanisms is used to predict the yield strength based on thermodynamic calculations and experimental data. The research findings will offer theoretical insights guiding the design of compositions and heat treatment schedule for aluminum alloys. [ABSTRACT FROM AUTHOR]

To enhance the strength of traditional 5xxx series alloys, this work designed Al-Mg-Zn alloys with high Mg content and different Zn/Mg ratios (wt%, Zn/Mg ratio<1.0) drawing inspiration from aging precipitation strengthening of 2xxx or 7xxx series aluminum alloys and thermodynamic calculation. Measurement of density, microhardness and tensile property as well as electron backscatter diffraction (EBSD) and high-resolution transmission electron microscopy (HRTEM) were used to investigate the effects of four different Zn/Mg ratios on the aging precipitation behavior and mechanical property of the studied alloys. As Zn/Mg ratio increases, both N3 (Zn/Mg = 0.37) and N4 (Zn/Mg = 0.71) precipitate fine and dispersed distributed nano T-Mg 32 (Al,Zn) 49 precipitates. After a two - step aging treatment process of 90 °C/24 h + 140 °C/8 h, N4 exhibits tensile strength of 595.5 MPa, yield strength of 484 MPa, and elongation of 10.2% in the peak state. N4 features higher specific strength and lower density compared to the popular 7075-T6. The TEM analysis reveals that the addition of trace Sc and Zr leads to the formation of Al 3 (Sc,Zr) precipitates, which significantly refines grain size thus enhancing strength. The primary strengthening mechanisms of Al-Mg-Zn-Sc-Zr alloy include grain boundary strengthening, solid solution strengthening, and precipitation strengthening. A yield strength model considering multiple strengthening mechanisms and thermodynamic calculation has been adopted to achieve accurate yield strength predictions. This work provides reference for composition design, microstructure and property regulation of lightweight high-strength aluminum alloys. • The Zn/Mg ratio raised from 0 to 0.71 increases yield strength and tensile strength after aging by 261 MPa and 181 MPa. • The increase of Zn/Mg ratio increases number density and decreases radius of the T-Mg 32 (Al,Zn) 49 precipitate in peak state. • The addition of Sc, Zr leads to the appearance of Al 3 (Sc,Zr) phase and inhibits recrystallization. • The strength simulations confirm the contribution of T-Mg 32 (Al,Zn) 49 phase to strength in high Zn/Mg ratio alloys. [ABSTRACT FROM AUTHOR]

Ni–Cr–V system is a significant sub-system of both cemented carbides and superalloys. In the present work, the atomic mobilities for fcc_A1 Ni–Cr–V alloy were evaluated by means of the CALTPP (CALculation of ThermoPhysical Properties) program, which utilizes the thermodynamic description and the interdiffusivity obtained in our previous work by a numerical inverse method. The reasonability was validated through comparing the CALTPP-predicted composition profiles, interdiffusivities and diffusion paths with the experimentally measured ones. Furthermore, in order to study the diffusion behaviors, the present atomic mobilities were applied to calculate the diffusion fluxes, the interdiffusivities over the whole investigated composition and temperature ranges, the pre-frequency factors as well as the activation energy. It can be seen from the 3-dimensional interdiffusivity planes that when the composition of Cr is more than that of V, the diffusion of Cr is generally faster than V. The pre-frequency factor indicates that the frequency of collisions between Cr atoms is higher than that of V while the activation energy shows that the diffusion of Cr requires more energy than V. The presently obtained diffusion characteristics of fcc_A1 Ni–Cr–V alloys are critical for predicting and controlling the microstructure evolution and further designing high-performance cemented carbides as well as superalloys. [ABSTRACT FROM AUTHOR]

Combining the solid-solid diffusion couples and the electron probe microanalysis (EPMA) technique, the composition profiles of 15 ternary diffusion couples within single fcc_A1 Co-V-W alloys at 1373, 1423 and 1473 K were measured in the present work. The interdiffusivities were evaluated by means of composition profiles applied to Matano-Kirkaldy method, in which the uncertainties were calculated by error propagation and the reliability was validated via thermodynamic constraints. According to the measured main interdiffusivities D ˜ VV C o and D ˜ WW C o , it is found that the diffusion of V in fcc_A1 Co is faster than that of W in fcc_A1 Co. The ternary main interdiffusion coefficients of D ˜ VV C o and D ˜ WW C o at different compositions were compared with the ones for boundary binary Co V and Co W systems in the literature. A normalized ternary interdiffusivity diagram, in which the ternary interdiffusivities D ˜ VV C o and D ˜ WW C o are plotted against the normalized ration of x(W)/(x(W) + x(V)), is proposed in the present work. Meanwhile, comprehensive comparisons of main interdiffusivity D ˜ XX C o in fcc_A1 Co-W-X (X = Al, V, Cr, Mo) alloys and D ˜ YY C o in fcc_A1 Co-V-Y (Y = Al, Ti, Mo, W) alloys indicate that both of the main interdiffusivities decrease with the increase of atomic number. The present work provides interdiffusivties for the establishment of a kinetic database to computationally design the multi-component cemented carbides. • The interdiffusivities for fcc_A1 Co-V-W are evaluated by means of composition profiles applied to Matano-Kirkaldy method. • The addition of V hinders the diffusion of W and vise versa. • A normalized ternary interdiffusivity diagram is proposed for a quantitative comparison. • The comprehensive comparisons indicate that both of the main interdiffusivites decrease with the atomic number. [ABSTRACT FROM AUTHOR]

Totally 8 diffusion couples were prepared and the composition-dependent interdiffusion coefficients in bcc V–Mn, V–Sn and V–Ni alloys were measured between 1323 and 1503 K by means of Sauer-Freise method coupled with electronic probe microanalysis (EPMA) technique. The errors of the interdiffusion coefficients were computed by error propagation method. Based on the measured interdiffusivities and thermodynamic parameters from the literature, the atomic mobilities of bcc V–X (X = Mn, Sn and Ni) alloys were obtained by using the CALTPP (CALculation of ThermoPhysical Properties) program with the features of high efficiency and accuracy in the framework of CALPHAD (CALculation of PHAse Diagram) approach. For each system, the presently obtained atomic mobilities were validated by good agreement between the calculated interdiffusivities and the measured ones. The model-predicted concentration profiles in this work are consistent with the experimental ones. This work contributes to the establishment of the atomic mobility database containing V element and the key input for microstructure simulations in V-based alloys. • The interdiffusivities of V–X (X = Mn, Sn and Ni) alloys are measured. • The atomic mobilities of metastable phases are obtained with semi-empirical methods and forward-simulation analysis. • The first application for optimization of atomic mobilities by CALTPP in binary systems is performed. [ABSTRACT FROM AUTHOR]