Comment on "Phase diagram of MgO from density-functional theory and molecular-dynamics simulations"

被引：8

作者：

Belonoshko, AB ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.63.096101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The paper by Strachan et al. [Phys. Rev. B 60, 15 084 (1999)] presents a theoretical phase diagram for MgO. I argue that the B1-liquid phase boundary and the triple point B1-B2-liquid, if calculated correctly using the same model for MgO, might be significantly different from the presented ones. I argue further that the chosen method for calculating the B1-liquid boundary does not provide melting temperatures with a reasonable accuracy, is more time consuming than the two-phase simulation method, and less precise. The only molecular-dynamics simulation in which the MgO melting curve was determined is that by Belonoshko and Dubrovinsky.

引用

页数：2

共 11 条

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