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

共 28 条

[1] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
CEPERLEY, DM
ALDER, BJ
[J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
[2] MOLECULAR-DYNAMICS SIMULATION OF PRESSURE-INDUCED CRYSTALLINE-TO-AMORPHOUS TRANSITION IN SOME CORNER-LINKED POLYHEDRAL COMPOUNDS
CHAPLOT, SL
SIKKA, SK
[J]. PHYSICAL REVIEW B, 1993, 47 (10): : 5710 - 5714
[3] STRUCTURAL-PROPERTIES OF ALPHA-QUARTZ NEAR THE AMORPHOUS TRANSITION
CHELIKOWSKY, JR
KING, HE
TROULLIER, N
MARTINS, JL
GLINNEMANN, J
[J]. PHYSICAL REVIEW LETTERS, 1990, 65 (26) : 3309 - 3312
[4] INTERATOMIC POTENTIALS AND THE STRUCTURAL-PROPERTIES OF SILICON DIOXIDE UNDER PRESSURE
CHELIKOWSKY, JR
KING, HE
GLINNEMANN, J
[J]. PHYSICAL REVIEW B, 1990, 41 (15): : 10866 - 10869
[5] PRESSURE-DEPENDENCE OF THE STRUCTURAL-PROPERTIES OF ALPHA-QUARTZ NEAR THE AMORPHOUS TRANSITION
CHELIKOWSKY, JR
TROULLIER, N
MARTINS, JL
KING, HE
[J]. PHYSICAL REVIEW B, 1991, 44 (02) : 489 - 497
[6] HIGH-PRESSURE BEHAVIOR IN ALPHA-ALPO4 - AMORPHIZATION AND THE MEMORY-GLASS EFFECT
GILLET, P
BADRO, J
VARREL, B
MCMILLAN, PF
[J]. PHYSICAL REVIEW B, 1995, 51 (17): : 11262 - 11269
[7] CONTRIBUTION TO COHESIVE ENERGY OF SIMPLE METALS - SPIN-DEPENDENT EFFECT
GUNNARSSON, O
LUNDQVIST, BI
WILKINS, JW
[J]. PHYSICAL REVIEW B, 1974, 10 (04) : 1319 - 1327
[8] Generalized gradient theory for silica phase transitions
Hamann, DR
[J]. PHYSICAL REVIEW LETTERS, 1996, 76 (04) : 660 - 663
[9] PRESSURE-INDUCED AMORPHIZATION OF CRYSTALLINE SILICA
HEMLEY, RJ
JEPHCOAT, AP
MAO, HK
MING, LC
MANGHNANI, MH
[J]. NATURE, 1988, 334 (6177) : 52 - 54
[10] MECHANICAL INSTABILITIES IN ALPO4
KESKAR, NR
CHELIKOWSKY, JR
WENTZCOVITCH, RM
[J]. PHYSICAL REVIEW B, 1994, 50 (13): : 9072 - 9078

← 1 2 3 →