论文标题
Interface_master：Python软件包构建CSL和任何两个晶格的近似CSL接口 - 接口工程师的有效工具
interface_master: Python package building CSL and approximate CSL interfaces of any two lattices -- an effective tool for interface engineers
论文作者
论文摘要
在许多实际应用中，结晶界面非常重要。为了进行有效的仿真和分析，对重合位点晶格（CSL）界面进行了有效的计划，有效的程序在构建其CSL双晶模型以应用周期性边界条件方面有很高的需求。现有报告的程序能够遇到问题，包括可用晶格的局限性，使得异质接口的能力差以及对界面的实验观察结果无法直接获得的非直觉输入参数的要求。这项工作提出了一个Python程序，该程序构建了由任何两个晶格组成的接口模型，包括倾斜，扭曲，混合和异方差界面和表面，这将支持有效的晶体接口模拟和分析。
Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective programmes are of high demand in building their CSL bicrystal models to apply periodic boundary condition. The existing reported programmes capable suffer from problems including limitation of available lattice, poor capability for making heterogeneous interfaces and requirement of none-intuitive input parameters which cannot be directly obtained from an experimental observation result for an interface. This work presents a python programme to construct bicrystal model of interfaces consisting of any two lattices, including tilt, twist, mixed, and hetero interfaces and surfaces, which will support in effective simulation and analysis of crystalline interfaces.
