Novel three-dimensional boron nitride allotropes from compressed nanotube bundles

摘要：

　　Phase transitions of single-walled boron nitride nanotube bundles under high pressure were investigated.Multiple three-dimensional boron nitride allotropes were identified from the transition products,which highly depended on factors including compressing mode,nanotube geometry,and intertube orientation.Sequential theoretical calculations indicated a variety of electronic and mechanical properties for these novel boron nitride polymorphs,such as tunable band gap,ductility,high tensile strength,and superhardness.Especially,a direct band gap superhard phase,3D(10,0)-Ⅲ,and a ductile superhard phase,3D(4,4)-Ⅰ,were revealed.This study should stimulate further theoretical and experimental work on novel boron nitride allotropes with unique electronic and mechanical properties.

作者: Mei Xiong Changzeng Fan Zhisheng Zhao Qianqian Wang Julong He Dongli Yu Zhongyuan Liu Bo Xu Yongjun Tian

作者单位: State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao,Hebei 066004,China

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 140-146

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）