Critical Assessment 5: Thermodynamic data for vacancies

被引：20
作者：
Dinsdale, A. T. [1 ]
Khvan, A. V. [1 ]
Watson, A. [2 ]
机构：
[1] NUST MISiS, Moscow 119049, Russia
[2] Univ Leeds, SPEME, Leeds, W Yorkshire, England
来源：
MATERIALS SCIENCE AND TECHNOLOGY | 2014年 / 30卷 / 14期
关键词：
Thermodynamics; Vacancies; Gibbs energy; Phase diagram; Enthalpy; Energy; Modelling; FORMATION ENERGY; SYSTEM; SOFTWARE; NI; PHASES; MODEL;
D O I：
10.1179/1743284714Y.0000000589
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The thermodynamic properties of crystalline phases are generally represented well in terms of the compound energy formalism and the model has been implemented in all the major software packages used to calculated phase equilibria. The formalism is particularly successful in modelling defects in crystals, both the formation of holes or vacancies on lattice sites, and the dissolution of atoms on interstitial sublattices. In the former case the formalism may require the definition of data for pure vacancy itself. In this assessment we investigate the possible values for the Gibbs energy of vacancy to be used in the compound energy formalism and show that a value of zero or negative will always lead to unwanted catastrophic stability of the phase.
引用
收藏
页码：1715 / 1718
页数：4
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