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

文獻標志碼:

A

摘要:

簡要綜述了材料科學領域中計算熱力學與動力學的模型、數據庫、軟件及應用。介紹了當前最常用的軟件。詳細解釋了用于描述不同相熱力學性質的重要模型，以及獲取熱力學數據庫中模型參數的優化過程。此外，還闡述了平衡計算中最常用的一種算法。最后本文給出了一些使用軟件和數據庫計算相平衡和相圖，以及結合動力學數據用于相變及其過程模擬的示例。

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.