论文标题
使用OpenKIM框架自动确定晶界能量和电势依赖性
Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework
论文作者
论文摘要
我们提出了一种系统的方法论，该方法是在原子质模型（OpenKim）框架（https://openkim.org）的开放知识库中建立的，用于量化晶粒边界（GBS）的特性（GBS）的特性，以用于任意原子间潜能（IPS），GB角色和GB角色和晶体结构和晶体结构和种类。该框架当前在立方材料中生成对称倾斜GB的结果，但可以很容易地扩展到其他类型的边界。在本文中，介绍了GB能量数据，该数据是由225 IPS自动生成的，它是为Al，Ni，Cu，Fe和Mo生成的；该系统安装在OpenKim.org上，并将继续为上传到OpenKim的所有新IP生成结果。将原子计算的结果与晶格匹配模型进行了比较，该模型是用于近似GB能量的半分析几何模型。可以确定所有IP所预测的能量（对于给定边界类型稳定）与模型的能量紧密相关，直至乘法因子。因此，得出的结论是，GB能量与倾斜角的定性形式由几何学而不是IP的选择更为主导，但是IP可以强烈影响能量水平。 GB能量预测在OpenKIM中IPS集合的GB能量预测中的扩散提供了经典IP的GB能量预测的不确定性。
We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain boundaries (GBs) for arbitrary interatomic potentials (IPs), GB character, and lattice structure and species. The framework currently generates results for symmetric tilt GBs in cubic materials, but can be readily extended to other types of boundaries. In this paper, GB energy data are presented that were generated automatically for Al, Ni, Cu, Fe, and Mo with 225 IPs; the system is installed on openkim.org and will continue to generate results for all new IPs uploaded to OpenKIM. The results from the atomistic calculations are compared to the lattice matching model, which is a semi-analytic geometric model for approximating GB energy. It is determined that the energy predicted by all IPs (that are stable for the given boundary type) correlate closely with the energy from the model, up to a multiplicative factor. It thus is concluded that the qualitative form of the GB energy versus tilt angle is dominated more by geometry than the choice of IP, but that the IP can strongly affect the energy level. The spread in GB energy predictions across the ensemble of IPs in OpenKIM provides a measure of uncertainty for GB energy predictions by classical IPs.
