中国物理B ›› 1993, Vol. 2 ›› Issue (6): 439-448.doi: 10.1088/1004-423X/2/6/005

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

COMPUTATION ON HEAT OF FORMATION AND EOS OF ALLOY BY A REFINED TFD MODEL

程漱玉, 程开甲   

  1. Northwest Institute of Nuclear Technology, Xi'an 710024, China
  • 收稿日期:1992-09-15 出版日期:1993-06-20 发布日期:1993-06-20

COMPUTATION ON HEAT OF FORMATION AND EOS OF ALLOY BY A REFINED TFD MODEL

CHENG SU-YU (程漱玉), CHENG KAI-JIA (程开甲)   

  1. Northwest Institute of Nuclear Technology, Xi'an 710024, China
  • Received:1992-09-15 Online:1993-06-20 Published:1993-06-20

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摘要： A new method of calculation of EOS and heat of formation of alloy by a modified TFD model is proposed. For elements, only their specific volumes at zero pressure and temperature are required as basic parameters, and the quantum corrections to the kinetic energy are admitted for a better accuracy in later calculations. Nothing more is demanded to be known a priori. Thus computations and analyses for some binary alloys such as Al-Cu, Al-Ni and Al-Co on their EOS as well as heat of formation have been car-ried out in detail. Results obtained are in good agreement with measurements. The theory also provides an explanation for the Miedema's empirical relations between the heat of formation and the eletronic characteristics in alloys. In a subsequent paper it will be shown that there is an intimate correlation between the present theory and the covalent bond theory of Pauling and Yu. It is quite plausible that the TFD model has far wider fields of application and may serve as a probe to both research and design of materials.

Abstract: A new method of calculation of EOS and heat of formation of alloy by a modified TFD model is proposed. For elements, only their specific volumes at zero pressure and temperature are required as basic parameters, and the quantum corrections to the kinetic energy are admitted for a better accuracy in later calculations. Nothing more is demanded to be known a priori. Thus computations and analyses for some binary alloys such as Al-Cu, Al-Ni and Al-Co on their EOS as well as heat of formation have been car-ried out in detail. Results obtained are in good agreement with measurements. The theory also provides an explanation for the Miedema's empirical relations between the heat of formation and the eletronic characteristics in alloys. In a subsequent paper it will be shown that there is an intimate correlation between the present theory and the covalent bond theory of Pauling and Yu. It is quite plausible that the TFD model has far wider fields of application and may serve as a probe to both research and design of materials.

中图分类号:  (Enthalpies of combustion, reaction, and formation)

  • 82.60.Cx
64.30.-t (Equations of state of specific substances) 71.20.Be (Transition metals and alloys)