TY - JOUR
T1 - Pressure-Induced Structural Changes in Liquid [Formula presented] from [Formula presented] Simulations
AU - Trave, Andrea
AU - Tangney, Paul
AU - Scandolo, Sandro
AU - Pasquarello, Alfredo
AU - Car, Roberto
PY - 2002
Y1 - 2002
N2 - First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid [Formula presented]. Liquid [Formula presented] is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data. The high compressibility of the liquid is traced to medium-range changes in the topology of the atomic network. These changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.
AB - First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid [Formula presented]. Liquid [Formula presented] is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data. The high compressibility of the liquid is traced to medium-range changes in the topology of the atomic network. These changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.
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U2 - 10.1103/PhysRevLett.89.245504
DO - 10.1103/PhysRevLett.89.245504
M3 - Article
C2 - 12484956
AN - SCOPUS:85038338903
SN - 0031-9007
VL - 89
JO - Physical review letters
JF - Physical review letters
IS - 24
ER -