论文标题
myelas：用于高通量计算，弹性和可视化固体弹性的自动化工具套件
MyElas: An automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids
论文作者
论文摘要
弹性是固体最基本的机械性能之一。在高级材料的高通量设计中，必须需要快速计算和筛选大量候选结构的能力。完全自动化的管道以最少的人为干预是提供高效率以实现目标的关键。在这里，我们介绍了一个工具袋Myelas，旨在通过锻造所有预处理，弹性常数和其他相关的属性计算来解决此问题，并将后处理转化为一个集成的框架，该框架自动执行分配的任务以驱动数据通过并行化管道从输入到输出流通过并行的管道流动。 Myelas的核心是使用第一原理的能量应变方法计算固体的二阶和三阶弹性常数。 myelas可以自动分析弹性常数，从而得出其他相关的物理量。此外，工具量还集成了可视化函数，例如，它可以绘制弹性模量的空间各向异性和单晶的声速。该工具包的有效性和效率在几个典型系统上进行了测试并标记。
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate structures. A fully automatized pipeline with minimal human intervention is the key to provide high efficiency to achieve the goal. Here, we introduce a tool-kit MyElas that aims to address this problem by forging all pre-processing, elastic constant and other related property calculations, and post-processing into an integrated framework that automatically performs the assigned tasks to drive data flowing through parallelized pipelines from input to output. The core of MyElas is to calculate the second and third order elastic constants of a solid with the energy-strain method from first-principles. MyElas can auto-analyze the elastic constants, to derive other related physical quantities. Furthermore, the tool-kit also integrates a visualization function, which can, for example, plot the spatial anisotropy of elastic modulus and sound velocity of monocrystalline. The validity and efficiency of the toolkit are tested and bench-marked on several typical systems.
