A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag

摘要：

　　Based on molecular dynamics(MD)simulations for rapid solidification processes of liquid silver,the energetics,chemical stability and electronic structures of icosahedra short-range orders(ISROs),icosahedra medium-range orders(IMROs),fcc short-range orders(FSROs)and fcc medium-range orders(FMROs)at high and low temperature are further investigated by a DFT calculation.Transition states(TS)search shows that the evolution from ISRO to FSRO in super-cooled liquid must overcome an energy barrier and this transformation is an endothermic process.A high chemical hardness should be responsible for the large population of ISROs and IMROs over FSROs and FMROs in super-cooled liquid and the dominant FMROs in a crystal of silver,and their high chemical stabilities can be attributed to larger energy gaps,more low highest occupied molecular orbital(HOMO)energy levels and more perfect full fill of electrons in the HOMO energy level.

关键词： Rapid solidification Icosahedra and fcc cluster DFT Transition states Ag

作者: Y.Q.Jiang D.D.Wen P.Peng

作者单位: Department of Physics,Nanchang Normal University,Nanchang 330032,PR China College of Science,Hunan Institute of Engineering,Xiangtan 411104,PR China School of Material Science & Engineering,Hunan University,Changsha 410082,PR China

会议类型: 国内会议

会议名称: 第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)

会议地点: 太原

会议语种:英文

页码: 71-79

在线出版日期: 2018-05-01（万方平台首次上网日期，不代表论文的发表时间）