Abstract
A new method was proposed to obtain high temperature mechanical properties with a combination of ab initio molecular dynamics and stress-strain analyses. It was applied to compounds in the Mo-Si-B ternary system, namely, T1 (Mo 5Si3) and T2 (Mo5SiB2) phases. The calculated coefficient of thermal expansion, thermal expansion anisotropy, and elastic constants agree well with those from the available experiments. The method enables us to theoretically access these properties up to 2000 K.
Document Type
Article
DOI
https://doi.org/10.1063/1.4809539
Rights Information
© 2013 Authors. All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License
Publication Date
1-1-2013
Recommended Citation
Dharmawardhana, C. C., R. Sakidja, S. Aryal, and W. Y. Ching. "Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics." APL Materials 1, no. 1 (2013): 012106.
Journal Title
APL Materials
