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
收藏
页码：222 / 226
页数：5
相关论文
共 50 条
  • [1] Structural properties of α-berlinite (AlPO4)
    Diane M. Christie
    James R. Chelikowsky
    Physics and Chemistry of Minerals, 1998, 25 : 222 - 226
  • [2] Electronic and structural properties of alpha-berlinite (AlPO4)
    Christie, DM
    Troullier, N
    Chelikowsky, JR
    SOLID STATE COMMUNICATIONS, 1996, 98 (10) : 923 - 926
  • [3] Raman study of AlPO4 (berlinite) at the α-β transition
    Gregora, I
    Magneron, N
    Simon, P
    Luspin, Y
    Raimboux, N
    Philippot, E
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2003, 15 (25) : 4487 - 4501
  • [4] DEFECTS AND HYDROLYTIC WEAKENING IN ALPHA-BERLINITE ALPO4 - A STRUCTURAL ANALOG OF QUARTZ
    BOULOGNE, B
    CORDIER, P
    DOUKHAN, JC
    PHYSICS AND CHEMISTRY OF MINERALS, 1988, 16 (03) : 250 - 261
  • [5] VIBRATIONAL-MODES OF ALPHA-BERLINITE (ALPO4)
    GOULLET, A
    BRETAGNON, T
    CAMASSEL, J
    PASCUAL, J
    PHYSICA SCRIPTA, 1990, 42 (04): : 478 - 480
  • [6] RAMAN SPECTRA AND LATTICE DYNAMICS OF ALPHA-BERLINITE (ALPO4)
    SCOTT, JF
    PHYSICAL REVIEW B, 1971, 4 (04): : 1360 - &
  • [7] KINETICS AND DISSOLUTION MECHANISM OF BERLINITE, ALPO4, IN ACID-MEDIUM
    CAMBON, O
    GOIFFON, A
    IBANEZ, A
    PHILIPPOT, E
    EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY, 1992, 29 (03): : 547 - 561
  • [8] THE CRYSTAL-STRUCTURE OF BERLINITE ALPO4 AT HIGH-PRESSURE
    SOWA, H
    MACAVEI, J
    SCHULZ, H
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1990, 192 (1-2): : 119 - 136
  • [9] WATER PRECIPITATION AND DIFFUSION IN WET QUARTZ AND WET BERLINITE ALPO4
    CORDIER, P
    BOULOGNE, B
    DOUKHAN, JC
    BULLETIN DE MINERALOGIE, 1988, 111 (02): : 113 - 137
  • [10] PLASTIC-DEFORMATION OF SYNTHETIC WET ALPHA-BERLINITE ALPO4
    BOULOGNE, B
    FRANCOIS, P
    CORDIER, P
    DOUKHAN, JC
    PHILIPPOT, E
    JUMAS, JC
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1988, 57 (03): : 411 - 430
12345