The melting temperature of bulk silicon from ab initio molecular dynamics simulations

被引：25

作者：

Yoo, Soohaeng ^{[2
]}

Xantheas, Sotiris S. ^{[2
]}

Zeng, Xiao Cheng ^{[1
]}

机构：

[1] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

[2] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 481卷 / 1-3期

关键词：

SPACE GAUSSIAN PSEUDOPOTENTIALS; LIQUID PHASE-TRANSITION; WATER; PRESSURE; DENSITY; ICE;

D O I：

10.1016/j.cplett.2009.09.075

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：

We estimated a melting temperature of T-m similar to 1540 +/- 50 K at zero pressure for silicon from constant enthalpy and constant pressure (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations of a coexisting crystalline-liquid phase. The computed Tm is below the experimental melting point of 1685 K, but it is consistent with a previously predicted first-order liquid-liquid phase transition (LLPT) at a critical point T-c similar to 1232 K and P-c similar to -12 kB [P. Ganesh, M. Widom, Phys. Rev. Lett. 102 (2009) 075701], which is in a highly supercooled state. (C) 2009 Published by Elsevier B.V.

引用

页码：88 / 90

页数：3

共 50 条

[21] Ab initio molecular dynamics simulations of organometallic reactivity
De Angelis, Filippo
Fantacci, Simona
Sgamellotti, Antonio
COORDINATION CHEMISTRY REVIEWS, 2006, 250 (11-12) : 1497 - 1513
[22] Infrared absorption in amorphous silicon from ab initio molecular dynamics
Appl Phys Lett, 18 (2692):
[23] Infrared absorption in amorphous silicon from ab initio molecular dynamics
Debernardi, A
Bernasconi, M
Cardona, M
Parrinello, M
APPLIED PHYSICS LETTERS, 1997, 71 (18) : 2692 - 2694
[24] From silicon to RNA: The coming of age of ab initio molecular dynamics
Parrinello, M
SOLID STATE COMMUNICATIONS, 1997, 102 (2-3) : 107 - 120
[25] Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations
Chen, Shilu
Fang, Wei-Hai
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (05):
[26] Ab initio molecular dynamics simulation of laser melting of graphite
Silvestrelli, PL
Parrinello, M
JOURNAL OF APPLIED PHYSICS, 1998, 83 (05) : 2478 - 2483
[27] Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers
Sokolov, Igor O.
Barkoutsos, Panagiotis Kl
Moeller, Lukas
Suchsland, Philippe
Mazzola, Guglielmo
Tavernelli, Ivano
PHYSICAL REVIEW RESEARCH, 2021, 3 (01):
[28] Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations
Cauet, Emilie
Bogatko, Stuart
Weare, John H.
Fulton, John L.
Schenter, Gregory K.
Bylaska, Eric J.
JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (19):
[29] Melting of small Sn clusters by ab initio molecular dynamics simulations -: art. no. 165408
Chuang, FC
Wang, CZ
Ogüt, S
Chelikowsky, JR
Ho, KM
PHYSICAL REVIEW B, 2004, 69 (16) : 165408 - 1
[30] Melting curve of aluminum up to 300 GPa obtained through ab initio molecular dynamics simulations
Bouchet, J.
Bottin, F.
Jomard, G.
Zerah, G.
PHYSICAL REVIEW B, 2009, 80 (09):

← 1 2 3 4 5 →