论文标题

机电弹性:用于分析散装和2D材料的机械和弹性特性的Python库

MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials

论文作者

Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, Romero, Aldo H.

论文摘要

电机Python软件包使用弹性系数矩阵($ c_ {ij} $)评估散装和2D材料的机械和弹性性能,从任何AB-Initio密度官能理论(DFT)代码获得的机械性能($ c_ {ij} $)。此软件包的当前版本读取VASP,ABINIT和Quantum Espresso代码的输出(但可以很容易地将其推广到任何其他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别的机械稳定性。可以使用此程序来估算各种有用的特异性特异性特性,例如弹性模量,纵向和横向弹性波速度,Debye温度,弹性各向异性,2D层模量,硬度,PUGH的比例,Cauchy的压力,Kleinman参数和Lem nake的系数。该程序的另一个现有功能是采用Elate软件包[J.物理学:冷凝。物质28,275201(2016)]并在三个维度上绘制了几种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,通过读取通过数值计算或实验获得的输入的能量/压力数据,通过阅读输入的能量/压力数据与体积数据,可以绘制各种EOS模型的状态(EOS)曲线方程,例如Murnaghan,Birch,Birch,Birch-Murnaghan和Vinet。该包装对于对材料的弹性和机械性能的高通量分析特别有用。

The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-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 post-processing 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 parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package [J. Phys.: Condens. Matter 28, 275201 (2016)] 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, the MechElastic package 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 versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

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