HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-12-24 DOI:10.1016/j.calphad.2024.102794

Jing Zhong, Haoyue Ling, Shiyao Chen, Jing Yang, Lijun Zhang

{"title":"HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys","authors":"Jing Zhong, Haoyue Ling, Shiyao Chen, Jing Yang, Lijun Zhang","doi":"10.1016/j.calphad.2024.102794","DOIUrl":null,"url":null,"abstract":"<div><div>Diffusion databases serve as essential parameters for computational simulations and designs of materials. But how to efficiently acquire diffusion information remains as one challenging task for the construction of material databases. The HitDIC (High-throughput Determination of Interdiffusion Coefficients) software integrates numerical inverse method, atomic mobility parameter uncertainty quantification method, and automated parameter optimization method, providing algorithms support for the automated construction of multicomponent alloy diffusion databases. To elevate the user experience and streamline interactions, an intuitive user interface is therefore currently designed and developed. Data curation, pre-processing and algorithm-driven assessment aiming at developing high-quality atomic mobility database are therefore made accessible to users with varying levels of technical expertise. Post-processing and manipulating diffusion information from developed diffusion database are also provided so as to facilitate their applications for material computational design based on diffusion data. One can freely access to the Windows version of HitDIC with graphical user interface released through <span><span>https://hitdic.com</span><svg><path></path></svg></span>.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"88 ","pages":"Article 102794"},"PeriodicalIF":1.9000,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0364591624001366","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Diffusion databases serve as essential parameters for computational simulations and designs of materials. But how to efficiently acquire diffusion information remains as one challenging task for the construction of material databases. The HitDIC (High-throughput Determination of Interdiffusion Coefficients) software integrates numerical inverse method, atomic mobility parameter uncertainty quantification method, and automated parameter optimization method, providing algorithms support for the automated construction of multicomponent alloy diffusion databases. To elevate the user experience and streamline interactions, an intuitive user interface is therefore currently designed and developed. Data curation, pre-processing and algorithm-driven assessment aiming at developing high-quality atomic mobility database are therefore made accessible to users with varying levels of technical expertise. Post-processing and manipulating diffusion information from developed diffusion database are also provided so as to facilitate their applications for material computational design based on diffusion data. One can freely access to the Windows version of HitDIC with graphical user interface released through https://hitdic.com.

查看原文本刊更多论文

带图形用户界面的 HitDIC 软件，用于自动开发多成分合金扩散数据库

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

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.