{"title":"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","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":"{\"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}","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
摘要
扩散数据库是计算模拟和材料设计的重要参数。但是如何有效地获取扩散信息仍然是材料数据库建设的一个挑战。HitDIC (High-throughput Determination of Interdiffusion Coefficients)软件集成了数值反演方法、原子迁移率参数不确定度量化方法和自动化参数优化方法,为多组分合金扩散数据库的自动化构建提供了算法支持。为了提升用户体验和简化交互,因此目前设计和开发了直观的用户界面。因此,旨在开发高质量原子迁移数据库的数据管理、预处理和算法驱动的评估向具有不同技术专门知识水平的用户开放。还提供了对已开发的扩散数据库中扩散信息的后处理和操作,以促进其在基于扩散数据的材料计算设计中的应用。可以通过https://hitdic.com免费访问Windows版本的HitDIC图形用户界面。
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys
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.
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.