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软件介绍

自主开发的材料计算软件及框架

面向材料计算的高效计算软件及平台

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HitDIC: HIgh-Throughput Determination of Interdiffusion Coefficients

HitDIC软件是一款实现从成分距离曲线数据集高效建立扩散动力学数据库的计算软件。HitDIC软件的核心计算方法为数值回归方法,集成了全局最小化算法、不确定评估方法和参数自动化优化策略,能够实现从成分-距离曲线高效提取扩散动力学数据库,目前已成功应用在高熵合金、高温合金和焊料等体系中。

详情: https://hitdic.com

引用: Jing Zhong, Weimin Chen and Lijun Zhang, HitDIC: A free-accessible code for High-throughput Determination of Interdiffusion Coefficients in single solution phase, CALPHAD, 60 (2018) 177-190.

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AutoCIC: Automated Computation of Interdiffusion coefficients

A free-accessible code for Automated Calculation of Interdiffusion Coefficients with uncertainties, (AutoCIC, https://hitdic.com/) using Matano-based methods. With AutoCIC implemented in C++, accurate interdiffusivity with uncertainty, in binary, ternary and multicomponent systems, can be evaluated automatically from composition profiles based on the distribution functions and newly developed uncertainty quantification approach as well as the uncertainty quantification approach for the Wagner method.

详情: https://hitdic.com

引用: Jing Zhong, Weimin Chen and Lijun Zhang, HitDIC: A free-accessible code for High-throughput Determination of Interdiffusion Coefficients in single solution phase, CALPHAD, 60 (2018) 177-190.

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OpenIEC: An open-source code for interfacial energy calculation in alloys

OpenIEC is an open-source code for interfacial energy calculation in alloys and was developed by following interfacial energy calculation models on coherent and solid/liquid interfaces developed by George Kaptay (Acta Mater., 60 (2012) 6804-6813 & J. Mater. Sci., 53 (2018) 3767-3784).

详情: https://openiec.com

引用: Shenglan Yang, Jing Zhong, Jiong Wang, Lijun Zhang*, George Kaptay, OpenIEC: an open-source code for interfacial energy calculation in alloys. Journal of Materials Science 54.14(2019): 10297–10311.