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dc.contributor.authorHill, Adam R; orcid: 0000-0002-1877-2231
dc.contributor.authorCubillas, Pablo
dc.contributor.authorGebbie-Rayet, James T
dc.contributor.authorTrueman, Mollie
dc.contributor.authorde Bruyn, Nathan
dc.contributor.authorHarthi, Zulaikha Al; orcid: 0000-0002-1962-7490
dc.contributor.authorPooley, Rachel J S
dc.contributor.authorAttfield, Martin P; orcid: 0000-0001-6508-1751
dc.contributor.authorBlatov, Vladislav A; orcid: 0000-0002-4048-7218
dc.contributor.authorProserpio, Davide M; orcid: 0000-0001-6597-9406
dc.contributor.authorGale, Julian D
dc.contributor.authorAkporiaye, Duncan
dc.contributor.authorArstad, Bjørnar
dc.contributor.authorAnderson, Michael W; orcid: 0000-0002-1443-8818
dc.date.accessioned2021-07-08T00:58:44Z
dc.date.available2021-07-08T00:58:44Z
dc.date.issued2020-11-18
dc.identifierpubmed: 34163880
dc.identifierdoi: 10.1039/d0sc05017b
dc.identifierpii: d0sc05017b
dc.identifierpmc: PMC8179067
dc.identifier.citationChemical science, volume 12, issue 3, page 1126-1146
dc.identifier.urihttp://hdl.handle.net/10034/625171
dc.descriptionFrom PubMed via Jisc Publications Router
dc.descriptionPublication status: epublish
dc.description.abstractA Monte Carlo crystal growth simulation tool, , is described which is able to simultaneously model both the crystal habit and nanoscopic surface topography of any crystal structure under conditions of variable supersaturation or at equilibrium. This tool has been developed in order to permit the rapid simulation of crystal surface maps generated by scanning probe microscopies in combination with overall crystal habit. As the simulation is based upon a coarse graining at the nanoscopic level features such as crystal rounding at low supersaturation or undersaturation conditions are also faithfully reproduced. permits the incorporation of screw dislocations with arbitrary Burgers vectors and also the investigation of internal point defects in crystals. The effect of growth modifiers can be addressed by selective poisoning of specific growth sites. The tool is designed for those interested in understanding and controlling the outcome of crystal growth through a deeper comprehension of the key controlling experimental parameters. [Abstract copyright: This journal is © The Royal Society of Chemistry.]
dc.languageeng
dc.sourcepissn: 2041-6520
dc.title: a generic computer program for Monte Carlo modelling of crystal growth.
dc.typearticle
dc.date.updated2021-07-08T00:58:44Z


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