当前位置: X-MOL 学术Calphad › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
On the Bi–Ni system. Ab initio calculations and thermodynamic remodeling
Calphad ( IF 1.9 ) Pub Date : 2020-02-22 , DOI: 10.1016/j.calphad.2020.101750
Wojciech Gierlotka , Joey Lee , Vicky Lim , Władysław Gąsior , Adam Dębski

Phase diagrams are important part of materials science and technology. The Calphad method, which couples experimental information and computer calculations, allows for calculation phase diagrams and information that is necessary for technological processes. However, to obtain a reliable information from calculation the trustable database is necessary. A new thermodynamic database for a binary Bi–Ni system is proposed in this work. The database was prepared based on newest experimental information that was not included into previous optimizations of Bi–Ni system. A good agreement between modeling and experiment was found thus a proposed description can be used for further calculations of multi-components systems.



中文翻译:

在Bi-Ni系统上。从头算和热力学重塑

相图是材料科学和技术的重要组成部分。Calphad方法将实验信息和计算机计算结合在一起,可以计算出阶段图和技术过程所需的信息。但是,为了从计算中获得可靠的信息,可信任的数据库是必需的。在这项工作中,提出了一个用于二元Bi-Ni系统的新热力学数据库。该数据库是根据最新的实验信息准备的,该信息未包含在Bi-Ni系统的先前优化中。在建模和实验之间找到了很好的一致性,因此可以将建议的描述用于多组件系统的进一步计算。

更新日期:2020-04-20
down
wechat
bug