Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics
Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics
复制标题
通过从头算分子动力学研究 Mo-Si-B 化合物的温度依赖性机械性能
DOI：
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发表时间：
2013
期刊：
影响因子：
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通讯作者：
W. Ching
中科院分区：
文献类型：
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作者：
C. Dharmawardhana;R. Sakidja;Sitaram Aryal;W. Ching
提出了一种结合从头算分子动力学和应力-应变分析获得材料高温力学性能的新方法。并将其应用于Mo-Si-B三元系化合物，即T1（Mo 5Si 3）和T2（Mo 5SiB 2）相。计算的热膨胀系数，热膨胀各向异性，和弹性常数同意从现有的实验。该方法使我们能够在理论上访问这些属性高达2000 K。
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 (Mo 5SiB2) 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.