Molecular-dynamics simulations of premelting processes in Cr2O3

被引：12

作者：

Barrera, MAS ^{[1
]}

Sanz, JF

Alvarez, LJ

Odriozola, JA

机构：

[1] Fac Quim Seville, Dept Quim Fis, E-41012 Seville, Spain

[2] Univ Nacl Autonoma Mexico, Lab Simulac Mat, Direcc Gen Serv Comp Acad, Mexico City 04510, DF, Mexico

[3] Univ Seville, CSIC, Dept Quim Inorgan, E-41012 Seville, Spain

[4] Univ Seville, CSIC, Inst Ciencia Mat, E-41012 Seville, Spain

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.58.6057

中图分类号：

T [工业技术];

学科分类号：

08 [工学];

摘要：

Molecular-dynamics simulations of the (0001) surface of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong surface relaxation in agreement with experiment. Both static and dynamic surface properties indicate that a surface melting process occurs well below the melting point, which is estimated to be about 2500 K, in excellent agreement with the experimental value of 2556 K. The diffusive properties of this disordered phase are described and it is found that the main mechanism for diffusion involves hopping of surface atoms.

引用

页码：6057 / 6062

页数：6

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