TY - JOUR
T1 - The melting temperature of bulk silicon from ab initio molecular dynamics simulations
AU - Yoo, Soohaeng
AU - Xantheas, Sotiris S.
AU - Zeng, Xiao Cheng
PY - 2009
Y1 - 2009
N2 - We estimated a melting temperature of Tm ∼ 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 Tc ∼ 1232 K and Pc ∼ -12 kB [P. Ganesh, M. Widom, Phys. Rev. Lett. 102 (2009) 075701], which is in a highly supercooled state.
AB - We estimated a melting temperature of Tm ∼ 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 Tc ∼ 1232 K and Pc ∼ -12 kB [P. Ganesh, M. Widom, Phys. Rev. Lett. 102 (2009) 075701], which is in a highly supercooled state.
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U2 - 10.1016/j.cplett.2009.09.075
DO - 10.1016/j.cplett.2009.09.075
M3 - Article
AN - SCOPUS:72049103136
SN - 0009-2614
VL - 481
SP - 88
EP - 90
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -