CRYME - A PROGRAM FOR SIMULATING STRUCTURAL, VIBRATIONAL, ELASTIC, PIEZOELECTRIC AND DIELECTRIC-PROPERTIES OF MATERIALS WITHIN A PHENOMENOLOGICAL MODEL OF THEIR POTENTIAL FUNCTIONS

被引：32

作者：

SMIRNOV, MB ^{[1
]}

MIRGORODSKY, AP ^{[1
]}

QUINTARD, PE ^{[1
]}

机构：

[1] RUSSIAN ACAD SCI,INST SILICATE CHEM,ST PETERSBURG 199155,RUSSIA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 348卷

关键词：

D O I：

10.1016/0022-2860(95)08613-Z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The CRYME (CRYstal MEchanics) code is written in FORTRAN and adapted to IBM PC. It enables to use a wide scope of phenomenological approaches worked out for description of potential functions of crystals and theoretical investigation of solids. These functions range from the simplest short-range ones like the Valence-Force or Born-von Karman fields, to the most elaborated versions of the Shell-Model. The investigations include lattice vibrations and related properties, elastic, dielectric and piezoelectric tensors, thermodynamical characteristics, a lattice equilibrium geometry minimizing the internal energy of the crystal potential and strength of the electrostatic field of atomic sites. CRYME enables to calculate the above-mentioned properties for a stress-free lattice, or for a crystal under hydrostatic compression, anisotropic macroscopic tension or under an external electric field.

引用

页码：159 / 162

页数：4

共 8 条

[1]

Fletcher R, 1969, OPTIMIZATION

[2]

Henry N.F.M., 1952, INT TABLES XRAY CRYS

[3]

KIEFFER SW, 1985, MIN SOC AM REV MIN, V14

[4] LATTICE-DYNAMICS OF SILICON OXYNITRIDE, SI2N2O - VIBRATIONAL-SPECTRUM, ELASTIC AND PIEZOELECTRIC PROPERTIES [J].

MIRGORODSKY, AP ;

BARATON, MI ;

QUINTARD, P .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (50) :10053-10066

[5] LATTICE-DYNAMICS AND PREDICTION OF PRESSURE-INDUCED INCOMMENSURATE INSTABILITY OF A BETA-SI3N4 LATTICE WITHIN A SIMPLE MECHANICAL MODEL [J].

MIRGORODSKY, AP ;

BARATON, MI ;

QUINTARD, P .

PHYSICAL REVIEW B, 1993, 48 (18) :13326-13332

[6]

MIRGORODSKY AP, 1991, PHYS CHEM MINER, V18, P231

[7] COULOMB INTERACTION AND PHONON FREQUENCY DISPERSION - AN ANALYTIC APPROXIMATION OF THE LONG-RANGE COULOMB PART OF DYNAMIC MATRIX [J].

SMIRNOV, MB .

SOLID STATE COMMUNICATIONS, 1993, 86 (07) :459-465

[8]

SMIRNOV MB, 1989, SOLID STATE COMMUN, V7, P915

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