cij: A Python code for quasiharmonic thermoelasticity
cij: A Python code for quasiharmonic thermoelasticity
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cij：准谐波热弹性的 Python 代码
DOI：
10.1016/j.cpc.2021.108067
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发表时间：
2021
影响因子：
6.3
通讯作者：
Wentzcovitch, Renata M.
中科院分区：
文献类型：
--
作者：
Luo, Chenxing;Deng, Xin;Wang, Wenzhong;Shukla, Gaurav;Wu, Zhongqing;Wentzcovitch, Renata M.
Wu-Wentzcovitch半解析方法(SAM)是计算晶体材料高温高压热弹性张量(CIJ)的一种简洁和可预测的方法。这种方法已经成功地应用于不同晶系的材料，并结合静态弹性系数和声子频率的从头计算。这些结果提供了对地球地幔的组成和结构的第一手洞察。在这里，我们介绍一下CijPackage，它是SAM-CIJ形式主义的一个Python实现。它使热弹性计算可以从单个命令启动，并且可以从计算设置文件完全配置，以处理任何晶体系统中的固体。这些功能允许SAM-CIJ计算在个人计算机上工作，并可轻松集成为高吞吐量工作流的一部分。在这里，我们展示了来自不同晶系的三种矿物在其相关PTS下的此代码的性能：透辉石(单斜晶系)、阿基莫托石(三角晶系)和桥芒石(正交晶系)。程序标题：cijCPC库链接到程序files:https://doi.org/10.17632/b8xf5jh5s8.1Developer‘s存储库link:https://github.com/MineralsCloud/cijLicensing条款：GNU通用公共许可证3编程语言：Python3问题的性质：在高压和高温条件下对全弹性张量系数的实验测量具有挑战性，并且容易受到不确定因素的影响。基于传统的密度泛函理论(DFT)和拟谐近似(QHA)的ORAB初始分子动力学(AIMD)方法计算热弹性系数是非常困难的，特别是对于低对称性的材料，因为应变组态的自由能被重估。解决方法：基于Wu和Wentzcovitch提出的半解析方法[1]，我们开发了一个简单的程序，该程序只需要几个平衡构型在不同压力点的静态弹性系数和声子振动态密度作为输入。这种方法避免了应变组态自由能的重新计算，适用于所有的晶体体系。版本B 83(2011年)184115.
The Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of crystalline materials. This method has been successfully applied to materials across different crystal systems in conjunction withab initiocalculations of static elastic coefficients and phonon frequencies. Such results have offered first-hand insights into the composition and structure of the Earth's mantle.Here we introduce thecijpackage, a Python implementation of the SAM-Cij formalism. It enables a thermoelasticity calculation to be initiated from a single command and fully configurable from a calculation settings file to work with solids within any crystalline system. These features allow SAM-Cij calculations to work on a personal computer and to be easily integrated as a part of high-throughput workflows. Here we show the performance of this code for three minerals from different crystal systems at their relevantPTs: diopside (monoclinic), akimotoite (trigonal), and bridgmanite (orthorhombic).Program summaryProgram title:cijCPC Library link to program files:https://doi.org/10.17632/b8xf5jh5s8.1Developer's repository link:https://github.com/MineralsCloud/cijLicensing provisions:GNU General Public License 3Programming language:Python 3Nature of problem:Experimental measurements of full elastic tensor coefficients under high-pressure and high-temperature conditions are challenging and susceptible to uncertainties. Computations of thermoelastic coefficients based on the conventional density functional theory (DFT) plus quasiharmonic approximation (QHA) orab initiomolecular dynamics (AIMD) methods are computationally extremely demanding, especially for materials with low symmetries because of the revaluation of free energy for strained configurations.Solution method:Based on a semi-analytical method proposed by Wu and Wentzcovitch [1], we developed a handy code that only needs static-state elastic coefficients and phonon vibrational density of states for several equilibrium configurations at different pressure points as input to calculate the thermal elasticity. This method avoids the reevaluation of free energy for strained configurations and can be applied to all crystal systems.Reference[1]Z. Wu, R.M. Wentzcovitch, Phys. Rev. B 83 (2011) 184115.