Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.
Department of Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore, 487372, Singapore.
Adv Mater. 2015 Oct 7;27(37):5477-83. doi: 10.1002/adma.201502295. Epub 2015 Aug 25.
A comprehensive microscopic mechanism of doping-induced kinetically constrained crystallization in phase-change materials is provided by investigating structural and dynamical dopant characteristics via ab initio molecular dynamics simulations. The information gained from this study may provide a basis for a fast screening of dopant species for electronic memory devices, or for understanding the general physics involved in the crystallization of doped glasses.
通过第一性原理分子动力学模拟研究结构和动力学掺杂特性，提供了相变材料中掺杂诱导动力学受限结晶的综合微观机制。这项研究获得的信息可能为电子存储器件中掺杂剂种类的快速筛选提供基础，或者为理解掺杂玻璃结晶的一般物理过程提供依据。
