[1]Bo Sundman *,Matthias Stratmann,Lijun Zhang and Yong Du.计算热力学及其在材料科学中的应用[J].中国材料进展,2015,(1):015-29.[doi:10.7502/j.issn.1674-3962.2015.01.02]
　Bo Sundman,Matthias Stratmann,Lijun Zhang and Yong Du.Computational Thermodynamics and its Applications in Materials Science[J].MATERIALS CHINA,2015,(1):015-29.[doi:10.7502/j.issn.1674-3962.2015.01.02]
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计算热力学及其在材料科学中的应用()
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中国材料进展[ISSN:1674-3962/CN:61-1473/TG]

卷:
期数:
2015年第1期
页码:
015-29
栏目:
特约研究论文
出版日期:
2015-01-31

文章信息/Info

Title:
Computational Thermodynamics and its Applications in Materials Science
作者:
Bo Sundman *;  Matthias Stratmann ;  Lijun Zhang and Yong Du
Author(s):
Bo Sundman 1;  Matthias Stratmann2 ;  Lijun Zhang 3and Yong Du3

1.INSTN, CEA Saclay, France

2.Interdisciplinary Centre for Advanced Materials (ICAMS), Ruhr University Bochum, D-44780 Bochum, Germany

3.State Key Laboratory of Powder Metallurgy, Central South University, 410083 Changsha, P R China

DOI:
10.7502/j.issn.1674-3962.2015.01.02
文献标志码:
A
摘要:
简要综述了材料科学领域中计算热力学与动力学的模型、数据库、软件及应用。介绍了当前最常用的软件。详细解释了用于描述不同相热力学性质的重要模型，以及获取热力学数据库中模型参数的优化过程。此外，还阐述了平衡计算中最常用的一种算法。最后本文给出了一些使用软件和数据库计算相平衡和相图，以及结合动力学数据用于相变及其过程模拟的示例。
Abstract:
A short review of the models, databases, software and applications of computational thermodynamics and kinetics in the field of materials science is presented. The most common software is referenced and the most important models for describing the thermodynamic properties of different phases are explained together with the assessment procedure used to obtain model parameters stored in thermodynamic databases. One of the most used algorithm for equilibrium calculation is described and finally some examples of using the software and databases for calculation of equilibria and diagrams as well as the kinetic data for simulations of phase transformations and processes are demonstrated.
更新日期/Last Update: 2014-12-31