Hill Adam R, Cubillas Pablo, Gebbie-Rayet James T, Trueman Mollie, de Bruyn Nathan, Harthi Zulaikha Al, Pooley Rachel J S, Attfield Martin P, Blatov Vladislav A, Proserpio Davide M, Gale Julian D, Akporiaye Duncan, Arstad Bjørnar, Anderson Michael W
Centre for Nanoporous Materials, School of Chemistry, The University of Manchester Oxford Road Manchester M13 9PL UK
ASTAR, Institute of Materials Research and Engineering Fusionopolis 2 Singapore.
Chem Sci. 2020 Nov 18;12(3):1126-1146. doi: 10.1039/d0sc05017b.
A 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.
描述了一种蒙特卡罗晶体生长模拟工具，它能够在可变过饱和度条件下或平衡状态下，同时对任何晶体结构的晶体习性和纳米级表面形貌进行建模。开发此工具是为了能够快速模拟由扫描探针显微镜结合整体晶体习性生成的晶体表面图。由于该模拟基于纳米级的粗粒化，因此在低过饱和度或欠饱和度条件下的晶体圆化等特征也能如实地再现。该工具允许纳入具有任意柏氏矢量的螺旋位错，还能研究晶体内部的点缺陷。生长改性剂的作用可以通过对特定生长位点的选择性中毒来体现。该工具是为那些有兴趣通过更深入理解关键控制实验参数来理解和控制晶体生长结果的人设计的。
Zotero 插件
