Addressing the discrepancy of finding equilibrium melting point of silicon using MD simulations

Simple item page
dc.contributor.authorChavoshi, Saeed Z.
dc.contributor.authorXu, Shuozhi
dc.contributor.authorGoel, Saurav
dc.date.accessioned2017-06-12T09:51:52Z
dc.date.available2017-06-12T09:51:52Z
dc.date.issued2017-06-07
dc.description.abstractWe performed molecular dynamics simulations to study the equilibrium melting point of silicon using (i) the solid–liquid coexistence method and (ii) the Gibbs free energy technique, and compared our novel results with the previously published results obtained from the Monte Carlo (MC) void-nucleated melting method based on the Tersoff-ARK interatomic potential (Agrawal et al. Phys. Rev. B 72, 125206. (doi:10.1103/PhysRevB.72.125206)). Considerable discrepancy was observed (approx. 20%) between the former two methods and the MC void-nucleated melting result, leading us to question the applicability of the empirical MC void-nucleated melting method to study a wide range of atomic and molecular systems. A wider impact of the study is that it highlights the bottleneck of the Tersoff-ARK potential in correctly estimating the melting point of silicon.en_UK
dc.identifier.citationSaeed Zare Chavoshi, Shuozhi Xu, Saurav Goel, Addressing the discrepancy of finding equilibrium melting point of silicon using MD simulations, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Volume 473, Issue 2202, 7 June 2017, Article Number 20170084en_UK
dc.identifier.issn1364-5021
dc.identifier.urihttp://dx.doi.org/10.1098/rspa.2017.0084
dc.identifier.urihttps://dspace.lib.cranfield.ac.uk/handle/1826/12002
dc.language.isoenen_UK
dc.publisherThe Royal Societyen_UK
dc.rights© 2017. The Royal Society. Please refer to any applicable publisher terms of use.
dc.subjectMelting pointen_UK
dc.subjectSiliconen_UK
dc.subjectMolecular dynamicsen_UK
dc.subjectTersoff-ARKen_UK
dc.subjectTersoff potentialen_UK
dc.titleAddressing the discrepancy of finding equilibrium melting point of silicon using MD simulationsen_UK
dc.typeArticleen_UK

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Addressing_the_discrepancy_of_finding_equilibrium_melting_point_of_silicon-2017.pdf
Size:
1.18 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.79 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Staff publications (SATM)