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232 results on '"Arroyave, R."'

2. Metric-driven search for structurally stable inorganic compounds

Author

Villarreal, R., Singh, P., and Arroyave, R.

Subjects
Condensed Matter - Materials Science
Abstract

We report a facile `metric' for the identification of structurally and dynamically (positive definite phonon structure) stable inorganic compounds. The metric considers charge-imbalance within the local substructures in crystalline compounds calculated using first-principles density-functional theory. To exemplify, we chose carbon-based nitrides as it provides a large pool of structurally stable and unstable phases. We showcase how local structural information related to Wyckoff symmetry uniquely identifies four new carbon-nitride phases. The metric predicts three new structurally stable phases of 4 (C)$:$3 (N) stoichiometry, i.e., C$_{4}$N$_{3}$, which is further confirmed by direct phonon calculations. The structurally stable phases also satisfy the thermodynamic stability and mechanical stability criteria. New phases possess extraordinary mechanical properties, similar to diamond, and show insulating bandgap ranging from optimal, 1.45 eV (optimal) to 5.5 eV (large gap). The structural, electronic, and optical properties of Pm(1)-C$_{4}$N$_{3}$, discussed in detail, indicate possible application in optoelectronic and photovoltaic technologies. The way metric is design, it can be used to predict stability of any material with three-dimensional bonding network. The metric was also able to predict structural stability of other nitride polymorphs with 100$\%$ accuracy. We believe that the proposed `Metric' will accelerate the search of unknown and unexplored inorganic compounds by quick filtering of dynamically stable phases without expensive density-functional theory calculations., Comment: 37 Pages, 9 Figures, 5 Tables

Published
2020
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12. Alloying Effects on the Transport Properties of Refractory High-Entropy Alloys

Author

Singh, Prashant, primary, Acemi, Cafer, additional, Kuchibhotla, Aditya, additional, Vela, Brent, additional, Sharma, Prince, additional, Zhang, Weiwei, additional, Mason, Paul, additional, Balasubramanian, Ganesh, additional, Karaman, Ibrahim, additional, Arroyave, R., additional, Hipwell, M. Cynthia, additional, and Johnson, Duane D., additional

Published
2024
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24. Parameter range estimation and uncertainty analysis for high strain rate material response via model fusion.

Author

James, J. R., Gonzales, M., Gerlt, A. R. C., Payton, E. J., John, R., Arroyave, R., and Allaire, D. L.

Subjects
STRAIN rate, HOPKINSON bars (Testing), HIGH strength steel, PARAMETER estimation, STRAINS & stresses (Mechanics)
Abstract

The dynamic stress–strain response of a material can be described by a number of different models of varying fidelity. However, an individual model's ability to replicate the dynamic stress–strain response of a material can be hindered by experimental variability. Reification, an approach to fusing models and experimental data with inherent scatter, is presented. It is then used to determine the optimum parameters of the Johnson–Cook (JC) and Zerilli–Armstrong (ZA) models using a fusion of Split-Hopkinson Pressure Bar (SHPB) data and the JC and ZA models fit to the SHPB data using a traditional approach. The output of the fused model is a dataset that represents a "best-guess" sampling of the possible stress–strain response of a high strength steel. In the present work, the dynamic response of a newly developed steel, AF9628, is evaluated. Under the reification framework, the experimental variability and limitations of the mathematical model expressions are addressed by the optimized sampling of data and combined fitting process. The JC and ZA models are then re-fit to partitions of the fused dataset, which bound the responses of the traditionally fit JC and ZA models. The behavior of the re-fit models and the traditionally fit models are compared via a simulated Taylor anvil test. [ABSTRACT FROM AUTHOR]

Published
2022
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26. Probing Glassiness in Heuslers via Density Functional Theory Calculations

Author

Entel, P., Gruner, M. E., Acet, M., Hucht, A., Çakır, A., Arróyave, R., Karaman, I., Duong, T. C., Talapatra, A., Bruno, N. M., Salas, D., Mankovsky, S., Sandratskii, L., Gottschall, T., Gutfleisch, O., Sahoo, S., Fähler, S., Lázpita, P., Chernenko, V. A., Barandiaran, J. M., Buchelnikov, V. D., Sokolovskiy, V. V., Lookman, T., Ren, X., Hull, Robert, Series Editor, Jagadish, Chennupati, Series Editor, Kawazoe, Yoshiyuki, Series Editor, Osgood, Richard M., Series Editor, Parisi, Jürgen, Series Editor, Pohl, Udo W., Series Editor, Seong, Tae-Yeon, Series Editor, Uchida, Shin-ichi, Series Editor, Wang, Zhiming M., Series Editor, Kruzic, Jamie, Series Editor, Lookman, Turab, editor, and Ren, Xiaobing, editor

Published
2018
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31. Structural and transport properties of epitaxial NaxCoO2 thin films

Author

Venimadhav, A., Soukiassian, A., Tenne, D. A., Li, Qi, Xi, X. X., Schlom, D. G., Arroyave, R., Liu, Z. K., Sun, H. P., Pan, Xiaoqing, Lee, Minhyea, and Ong, N. P.

Subjects
Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Superconductivity
Abstract

We have studied structural and transport properties of epitaxial NaxCoO2 thin films on (0001) sapphire substrate prepared by topotaxially converting an epitaxial Co3O4 film to NaxCoO2 with annealing in Na vapor. The films are c axis oriented and in-plane aligned with [10 1 0] NaxCoO2 rotated by 30 degrees from [10 1 0] sapphire. Different Na vapor pressures during the annealing resulted in films with different Na concentrations, which showed distinct transport properties.

Published
2005
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