Model interaction potentials for selenium from ab initio molecular simulations

被引：35

作者：

Mauro, JC

Varshneya, AK

机构：

[1] Alfred Univ, New York State Coll Ceram, Alfred, NY 14802 USA

[2] Corning Inc, Div Sci & Technol, Corning, NY 14831 USA

来源：

PHYSICAL REVIEW B | 2005年 / 71卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.71.214105

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We develop model interaction potentials for elemental selenium based on ab initio molecular simulations and cluster expansion theory. Our potentials are used in classical Monte Carlo simulations to characterize the structure of selenium glass.

引用

页数：5

共 33 条

[1] RADIAL DISTRIBUTION FUNCTION CALCULATED BY THE MONTE-CARLO METHOD FOR A HARD SPHERE FLUID [J].

ALDER, BJ ;

FRANKEL, SP ;

LEWINSON, VA .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (03) :417-419

[2] Characterization of the molecular structure of amorphous selenium using recoverable creep compliance measurements [J].

Bernatz, KM ;

Echeverría, I ;

Simon, SL ;

Plazek, DJ .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2002, 307 :790-801

[3] A NOTE ON THE STRUCTURE OF SELENIUM [J].

BILLIG, E .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION B, 1952, 65 (387) :216-221

[4] Structure and relaxation in liquid and amorphous selenium [J].

Caprion, D ;

Schober, HR .

PHYSICAL REVIEW B, 2000, 62 (06) :3709-3716

[5] Computer simulation of liquid and amorphous selenium [J].

Caprion, D ;

Schober, HR .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2003, 326 :369-373

[6] Influence of the quench rate and the pressure on the glass transition temperature in selenium [J].

Caprion, D ;

Schober, HR .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (06) :2814-2818

[7]

*GAUSS INC, 2003, GAUSS 03 REV B 04

[8] Comparative analysis of different preparation methods of chalcogenide glasses:: molecular dynamics structure simulations [J].

Hegedüs, J ;

Kohary, K ;

Kugler, S .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2004, 338 :283-286

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[10] THE STRUCTURE OF SELENIUM CLUSTERS - SE-3 TO SE-8 [J].

HOHL, D ;

JONES, RO ;

CAR, R ;

PARRINELLO, M .

CHEMICAL PHYSICS LETTERS, 1987, 139 (06) :540-545

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