THEORETICAL-STUDY OF TITANIUM SURFACES AND DEFECTS WITH A NEW MANY-BODY POTENTIAL

被引：175

作者：

ACKLAND, GJ

机构：

[1] Department of Physics, James Clerk Maxwell Building, The King's Buildings University of Edinburgh, Edinburgh

来源：

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES | 1992年 / 66卷 / 06期

关键词：

D O I：

10.1080/01418619208247999

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

It is shown that any force model using short-range pair-functional interactions can only have three independent h.c.p. elastic constants. Empirical data show that these elastic properties are nearly realized in a number of materials. A new parametrization of a Finnis-Sinclair-type many-body potential for titanium is presented using these relations. Particular care is taken to describe the anisotropy of the shear constants and the deviation of the c/a lattice parameter ratio from ideal, while maintaining smooth monotonic functions. Energies, stresses and reconstruction modes of various low-index surfaces are calculated and general rules for surface stability are proposed. Various stacking faults on the basal and pyramidal plane are investigated.

引用

页码：917 / 932

页数：16

共 42 条

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