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Molecular dynamics study for structural stability of the interface at elevated temperatures
Author(s) -
Zhao S. J.,
Wang S. Q.,
Ye H. Q.
Publication year - 2001
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.1052
Subject(s) - nial , molecular dynamics , melting point , melting temperature , atmospheric temperature range , thermodynamics , structural stability , chemical physics , thermal stability , materials science , chemistry , crystallography , computational chemistry , physics , intermetallic , metallurgy , structural engineering , alloy , composite material , organic chemistry , engineering
The high‐temperature structure of the Σ = 5 bicrystalline interface of B2 NiAl with a large boundary plane is investigated by molecular dynamics simulations on parallel computers. It is observed that the atoms in the grain boundary region tend to form clusters in a thermal structural disorder transition, which is initiated at a temperature well below the thermodynamic melting point T m (∼0.52 T m ). The number and size of the clusters are monitored over a wide temperature range including T m . Below T m , the number and size of the clusters increase continuously with increasing temperature. When the temperature is up to T m , the abrupt growth of the clusters induces melting. Once above T m , the number and size of the clusters decrease significantly upon raising the temperature. The calculations of the potential energy also indicate that the thermal disorder transition is a continuous process, in contrast to the first‐order melting transformation. Copyright © 2001 John Wiley & Sons, Ltd.