Melting of a polycrystalline material
2013 (English)In: The European Physical Journal Special Topics, ISSN 1951-6355, Vol. 216, no 1, 199-204 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2013. Vol. 216, no 1, 199-204 p.
IdentifiersURN: urn:nbn:se:kth:diva-119060DOI: 10.1140/epjst/e2013-01743-1ISI: 000314364300021ScopusID: 2-s2.0-84873507587OAI: oai:DiVA.org:kth-119060DiVA: diva2:609517
FunderSwedish Research Council
QC 201303062013-03-062013-03-052016-06-15Bibliographically approved