DCal.app: A user-friendly tool for tracer and interdiffusion coefficient in FCC/BCC/HCP alloys

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-01 DOI:10.1016/j.calphad.2025.102811

Haiyu Luo, Wensheng Liu, Yunzhu Ma, Chaoping Liang

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引用次数: 0

Abstract

The Diffusion Coefficient Calculation software (DCal.app) is a free, user-friendly tool designed to investigate the atomic diffusivity and mobility of the most common alloy structures, like FCC, BCC, and HCP by pre- and post-processing the results of first-principles calculation. The software with intuitive graphical user interface (GUI) enables users to obtain tracer diffusion coefficients, interdiffusion coefficients, and mobility parameters for binary alloys. Additionally, DCal.app can generate the perfect structures of any supercell size, as well as the initial and final defect state structures for each diffusion path based on the analytical diffusion models. The software also provides a way to estimate the key factors in atomic diffusion behavior such as jump frequency, correlation factor, and vacancy concentration. This article offers a concise overview of the current version of DCal.app, including the underlying theory of atomic diffusion, the algorithm, and the various functions it incorporates. Four examples are provided to demonstrate each function in our software. The application of DCal.app optimizes resource efficiency in obtaining the kinetic properties, accelerating research in common alloys with precise mobility database.

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DCal.app：用于计算 FCC/BCC/HCP 合金中示踪剂和相互扩散系数的用户友好型工具

扩散系数计算软件（DCal.app）是一个免费的，用户友好的工具，旨在通过对第一性原理计算结果的预处理和后处理，研究最常见的合金结构，如FCC， BCC和HCP的原子扩散率和迁移率。该软件具有直观的图形用户界面（GUI），使用户能够获得二元合金的示踪剂扩散系数、互扩散系数和迁移率参数。此外,DCal。App可以生成任意超级单体大小的完美结构，以及基于解析扩散模型的每条扩散路径的初始和最终缺陷状态结构。该软件还提供了一种方法来估计原子扩散行为的关键因素，如跳跃频率、相关因子和空位浓度。本文简要概述了DCal的当前版本。App，包括原子扩散的基本理论，算法，以及它所包含的各种功能。提供了四个示例来演示我们软件中的每个功能。DCal的应用。App优化了获得动力学性质的资源效率，通过精确的迁移率数据库加速了普通合金的研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.