https://doi.org/10.1140/epjst/e2013-01743-1
Regular Article
Melting of a polycrystalline material
Melting of real materials
1 Condensed Matter Theory, Theoretical Physics, AlbaNova University Center, KTH Royal Institute of Technology, 10691 Stockholm, Sweden
2 Theoretical Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
3 Applied Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
a e-mail: anatoly@kth.se
Received:
30
November
2012
Revised:
6
December
2012
Published online:
31
January
2013
Calculating the melting temperature of a solid with a known model of interaction between atoms is nowadays a comparatively simple task. However, when one simulates a single crystal by molecular dynamics method, it does not normally melt at the melting temperature. Instead, one has to significantly overheat it. Yet, a real material melts at the melting point. Here we investigate the impact of the defects and the grain boundaries on melting. We demonstrate that defects and grain boundaries have similar impact and make it possible to simulate melting in close vicinity of thermodynamic melting temperature. We also show that the Z method might be non-applicable in discriminating a stable submelting phase.
© EDP Sciences, Springer-Verlag, 2013
