Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential

被引：198

作者：

Behler, Joerg ^{[1
,2
]}

Martonak, Roman ^{[1
,3
]}

Donadio, Davide ^{[1
,4
]}

Parrinello, Michele ^{[1
]}

机构：

[1] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[2] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

[3] Comenius Univ, Fac Math Phys & Informat, Dept Expt Phys, Bratislava 84248, Slovakia

[4] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 18期

关键词：

D O I：

10.1103/PhysRevLett.100.185501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study in a systematic way the complex sequence of the high-pressure phases of silicon obtained upon compression by combining an accurate high-dimensional neural network representation of the density-functional theory potential-energy surface with the metadynamics scheme. Starting from the thermodynamically stable diamond structure at ambient conditions we are able to identify all structural phase transitions up to the highest-pressure fcc phase at about 100 GPa. The results are in excellent agreement with experiment. The method developed promises to be of great value in the study of inorganic solids, including those having metallic phases.

引用

页数：4

共 30 条

[1] A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction [J].

Abraham, N. L. ;

Probert, M. I. J. .

PHYSICAL REVIEW B, 2006, 73 (22)

[2] Environment-dependent interatomic potential for bulk silicon [J].

Bazant, MZ ;

Kaxiras, E ;

Justo, JF .

PHYSICAL REVIEW B, 1997, 56 (14) :8542-8552

[3] Generalized neural-network representation of high-dimensional potential-energy surfaces [J].

Behler, Joerg ;

Parrinello, Michele .

PHYSICAL REVIEW LETTERS, 2007, 98 (14)

[4] NEURAL-NETWORK MODELS OF POTENTIAL-ENERGY SURFACES [J].

BLANK, TB ;

BROWN, SD ;

CALHOUN, AW ;

DOREN, DJ .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (10) :4129-4137

[5] Global exploration of the energy landscape of solids on the ab initio level [J].

Doll, K. ;

Schoen, J. C. ;

Jansen, M. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (46) :6128-6133

[6] STRUCTURAL PHASE-TRANSFORMATIONS VIA 1ST-PRINCIPLES SIMULATION [J].

FOCHER, P ;

CHIAROTTI, GL ;

BERNASCONI, M ;

TOSATTI, E ;

PARRINELLO, M .

EUROPHYSICS LETTERS, 1994, 26 (05) :345-351

[7] Ab initio study of the β-tin→Imma→sh phase transitions in silicon and germanium -: art. no. 134112 [J].

Gaál-Nagy, K ;

Pavone, P ;

Strauch, D .

PHYSICAL REVIEW B, 2004, 69 (13) :134112-1

[8] Ab initio study of the enthalpy barriers of the high-pressure phase transition from the cubic-diamond to the β-tin structure of silicon and germanium [J].

Gaál-Nagy, K ;

Bauer, A ;

Pavone, P ;

Strauch, D .

COMPUTATIONAL MATERIALS SCIENCE, 2004, 30 (1-2) :1-7

[9] Crystal structure of the high-pressure phase silicon VI [J].

Hanfland, M ;

Schwarz, U ;

Syassen, K ;

Takemura, K .

PHYSICAL REVIEW LETTERS, 1999, 82 (06) :1197-1200

[10]

Hutter E, 2005, Z KRISTALLOGR, V220, P549

← 1 2 3 →