ElasT: A toolkit for thermoelastic calculations
ElasT: A toolkit for thermoelastic calculations
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DOI：
10.1016/j.cpc.2021.108280
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发表时间：
2022-01
期刊：
影响因子：
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通讯作者：
Yunguo Li;L. Vočadlo;J. Brodholt
中科院分区：
文献类型：
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作者：
Yunguo Li;L. Vočadlo;J. Brodholt
开发了一个工具包，简化了有限温度下的固态弹性性能的计算，以一次性的任务。我们报告的改进和自动化的应力应变方法，它依赖于平均应力fromab initioor经典计算。应变晶格在零温和有限温下的应力可以直接提取，拟合应变-应力关系，得到弹性常数。此外，有限温度弹性常数也可以通过直接求解恒压动力学（NPT，NPH等）下的超定线性方程组来获得。在应力-应变方法中，该方法不需要平衡晶格作为先决条件。结果表明，在定压动力学中，弹性常数收敛很快。程序摘要程序标题：ElasT，VERSION 1.1CPC程序文件库链接：https://doi.org/10.17632/cjrwdxvxcn.1Licensing条款：GNU General Public License，version 3 Programming language：Fortran问题性质：有限温度条件下单晶弹性常数的计算求解方法：求解定体积或定压力下的应力应变线性方程组。
A toolkit that simplifies the calculation of solid-state elastic properties at finite temperatures to a one-shot task is developed. We report the improvement and automation of the stress-strain method, which relies on the averaged stresses fromab initioor classical calculations. Stresses obtained from strained crystal lattices at zero and finite temperatures can be directly extracted to fit the strain-stress relationship and get the elastic constants. Furthermore, the finite-temperature elastic constants can also be obtained by solving a system of overdetermined linear equations directly under constant pressure dynamics (NPT, NPH, etc.) within the stress-strain method, which does not require the equilibrated lattice as a prior condition. It is shown that the elastic constants converge quickly in constant pressure dynamics. This approach proves to be robust and can significantly reduce computational cost.Program summaryProgram Title:ElasT, VERSION 1.1CPC Library link to program files:https://doi.org/10.17632/cjrwdxvxcn.1Licensing provisions:GNU General Public License, version 3Programming language:FortranNature of problem:Calculations of the single-crystal elastic constants at finite temperature conditions.Solution method:Solve the stress-strain linear equations in constant volume or constant pressure ensembles.