<i>CrystalGrower</i>: a generic computer program for Monte Carlo modelling of crystal growth.
AuthorsHill, Adam R; orcid: 0000-0002-1877-2231
Gebbie-Rayet, James T
de Bruyn, Nathan
Harthi, Zulaikha Al; orcid: 0000-0002-1962-7490
Pooley, Rachel J S
Attfield, Martin P; orcid: 0000-0001-6508-1751
Blatov, Vladislav A; orcid: 0000-0002-4048-7218
Proserpio, Davide M; orcid: 0000-0001-6597-9406
Gale, Julian D
Anderson, Michael W; orcid: 0000-0002-1443-8818
MetadataShow full item record
AbstractA Monte Carlo crystal growth simulation tool, <i>CrystalGrower</i>, 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. <i>CrystalGrower</i> 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.
CitationChemical science, volume 12, issue 3, page 1126-1146
DescriptionFrom Europe PMC via Jisc Publications Router
History: ppub 2020-11-01, epub 2020-11-18
Publication status: Published
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