A semiconductive superhard FeB4 phase from first-principles calculations
An oP10–FeB4 phase ”H.Gou,et al.,Phys.Rev.Lett.,2013,111,157002” was recently synthesized based on previous theoretical predictions.In this study,a high-pressure phase of FeB4(tP10–FeB4)was proposed through first-principles calculations.The tP10–FeB4 structure,which contains two formula units per unit cell,belongs to tetragonal symmetry with the space group P42/nmc.The boron atoms in tP10–FeB4 are present as tetrahedron configurations.Enthalpies as a function of pressure indicate that this new phase is probable to achieve through a phase transition from the oP10–FeB4 phase above B65.9 GPa.The softening of acoustic phonon at T points in the Brillouin zone may be the driving force behind the phase transition.Further analyses reveal that the tP10–FeB4 phase is a potential superhard semiconductor.
Qianqian Wang Qian Zhang Meng Hu Mengdong Ma Bo Xu Julong He
State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,Hebei Province,China
国内会议
大连
英文
108-113
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）