Structural properties of α-berlinite (AlPO4)

被引：15

作者：

Christie, DM ^{[1
]}

Chelikowsky, JR ^{[1
]}

机构：

[1] Univ Minnesota, Minnesota Supercomp Inst, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

PHYSICS AND CHEMISTRY OF MINERALS | 1998年 / 25卷 / 03期

关键词：

D O I：

10.1007/s002690050106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present first principles calculations for the structural properties of alpha-berlinite (AlPO4) as a function of pressure. The calculations were performed within the local density approximation using ab initio pseudopotentials and a plane-wave basis. We determined the lattice parameters, cohesive energy, and bulk modulus by minimizing the enthalpy of the solid with respect to lattice parameters. We find good agreement, within similar to 2-3% of the experimentally observed values, for the structural properties as a function of pressure.

引用

页码：222 / 226

页数：5

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