PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics. The algorithm implemented in PyDII is built upon a dilute-solution thermodynamic formalism with a ...

Title of program: PyDII
Catalogue Id: AEWI_v1_0

Nature of problem
Equilibrium intrinsic point defect concentrations and solute site preferences in intermetallic compounds.

Versions of this program held in the CPC repository in Mendeley Data
AEWI_v1_0; PyDII; 10.1016/j.cpc.2015.03.015

本程序源自贝尔法斯特女王大学所藏的CPC程序库（1969-2018年）。

摘要：点缺陷在决定金属间化合物的结构稳定性和力学行为中扮演着至关重要的角色。为了帮助定量理解这些化合物中的点缺陷特性，我们开发了PyDII这一Python程序，该程序执行金属间化合物中平衡态内禀点缺陷浓度和外源溶质位点偏好的热力学计算。PyDII中实现的算法基于稀溶液热力学公式的稀释形式...

程序名称：PyDII
目录编号：AEWI_v1_0

问题性质：金属间化合物中的平衡态内禀点缺陷浓度和溶质位点偏好。

Mendeley数据库中CPC存储库保存的此程序版本：AEWI_v1_0; PyDII; 10.1016/j.cpc.2015.03.015