【摘 要】
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Phase transitions of single-walled boron nitride nanotube bundles under high pressure were investigated.Multiple three-dimensional boron nitride allotropes
【机 构】
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StateKeyLaboratoryofMetastableMaterialsScienceandTechnology,YanshanUniversity,Qinhuangdao,Hebei06600
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
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.
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