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Melting of icosahedral nickel clusters under hydrostatic pressure
Author(s) -
Fu Bing,
Chen Li,
Wang Feifei,
Xie Yiqun,
Ye Xiang
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23739
Subject(s) - icosahedral symmetry , melting point , molecular dynamics , hydrostatic pressure , thermodynamics , hydrostatic equilibrium , nickel , melting point depression , volume (thermodynamics) , melting curve analysis , materials science , cluster (spacecraft) , melting temperature , thermal , chemistry , crystallography , computational chemistry , metallurgy , polymerase chain reaction , biochemistry , physics , quantum mechanics , gene , computer science , programming language , composite material
The thermal stabilities and melting behavior of icosahedral nickel clusters under hydrostatic pressure have been studied by constant‐pressure molecular dynamics simulation. The potential energy and Lindemann index are calculated. The overall melting temperature exhibits a strong dependence on pressure. The Lindemann index of solid structure before melting varies slowly and is almost independent of pressure. However, after the clusters melt completely, the Lindemann index at the overall melting point strongly depends on pressure. The overall melting temperature is found to be increasing nonlinearly with increasing pressure, while the volume change during melting decreases linearly with increasing pressure. Under a high pressure and temperature environment, similar angular distributions were found between liquid and solid structures, indicating the existence of a converging local structure. © 2014 Wiley Periodicals, Inc.