MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials
MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials
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DOI：
10.1016/j.cpc.2021.108068
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发表时间：
2021-07-02
影响因子：
6.3
通讯作者：
Romero, Aldo H.
中科院分区：
文献类型：
--
作者：
Singh, Sobhit;Lang, Logan;Romero, Aldo H.
MECHELASTIC Python软件包使用从任何从头算密度泛函理论（DFT）代码获得的弹性系数矩阵（Cij）评估块体和2D材料的机械和弹性性能。该软件包的当前版本读取VASP、ABINIT和Quantum Espresso代码的输出（但它可以很容易地推广到任何其他DFT代码），并根据用户的要求执行适当的弹性常数后处理。该程序还可以检测输入结构的晶体对称性，并使用Born-Huang标准测试所有晶体类的机械稳定性。各种有用的材料特性，如弹性模量，纵向和横向弹性波速度，德拜温度，弹性各向异性，二维层模量，硬度，Pugh比，柯西压力，Kleinman参数和Lame系数，可以使用该程序进行估计。该程序的另一个现有功能是使用ELATE软件包（2016）[29]并绘制几个弹性特性的空间变化，例如泊松比，线性压缩性，剪切模量和杨氏模量。此外，MechElasticpackage还可以通过阅读输入的能量/压力与体积数据，绘制各种状态方程（EOS）模型（如Murnaghan、Birch、Birch-Murnaghan和Vinet）的能量和压力的状态方程（EOS）曲线。该软件包特别适用于材料弹性和机械性能的高通量分析。
The MECHELASTIC Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix (Cij) obtained from any ab-initiodensity-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate postprocessing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, theMechElasticpackage can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versusvolume data obtained vianumerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.