物理化学学报 >> 1997, Vol. 13 >> Issue (08): 712-716.doi: 10.3866/PKU.WHXB19970807

研究论文 上一篇    下一篇

计算金属间化合物热力学性质的新方法

陈锋,杨章远,温浩,许志宏   

  1. 中国科学院化工冶金研究所计算机化学开放实验室，北京 100080
  • 收稿日期:1900-01-01 修回日期:1900-01-01 发布日期:1997-08-15
  • 通讯作者: 陈锋

A New Method to Estimate Thermodynamic Properties of Intermetallic Compounds

Chen Feng,Yang Zhang-Yuan,Wen Hao;Xu Zhi-Hao   

  1. Laboratory of Computer Chemistry Institute of Chemical Metallargy,Academia Sinica Beijing 100080
  • Received:1900-01-01 Revised:1900-01-01 Published:1997-08-15
  • Contact: Chen Feng

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摘要：

用一简单的相关函数式对金属间化合物的热力学性质进行拟合，提出了一种计算金属间化合物热力学性质的新方法，并用此方法计算了二元金属间化合物的常温热容和熵．计算结果表明，该方法简单，且能满足一定的计算精度，有一定的实用价值．

关键词: 金属间化合物, 热力学性质, 熵, 热容, 估算

Abstract:

In this paper a new method is presented for estimating thermodynamic properties of binary intermetallic compounds through fitting a simple correlation equation. Entropies and heat capacities of some binary intermetallic compounds are calculated by this new method. The result shows that this method is simple, and it can guarantee an acceptable accuracy.

Key words: Intermetallic compound, Thermodynamic property, Entropy, Heat capacity, Estimation