Molybdenum nitride,renowned for its exceptional physical and chemical properties,has garnered extensive attention and research interest.In this study,we employed first-principles calculations and the CALYPSO structure...Molybdenum nitride,renowned for its exceptional physical and chemical properties,has garnered extensive attention and research interest.In this study,we employed first-principles calculations and the CALYPSO structure prediction method to conduct a comprehensive analysis of the crystal structures and electronic properties of molybdenum nitride(Mo_(x)N_(1-x))under high pressure.We discovered two novel high-pressure phases:Imm2-MoN_(3) and Cmmm-MoN_(4),and confirmed their stability through the analysis of elastic constants and phonon dispersion curves.Notably,the MoN_(4) phase,with its high Vickers hardness of 36.9 GPa,demonstrates potential as a hard material.The results of this study have broadened the range of known high-pressure phases of molybdenum nitride,providing the groundwork for future theoretical and experimental researches.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11964026)the Natural Science Foundation of Inner Mongolia,China(Grant Nos.2019MS01010 and 2023LHMS01014)+4 种基金Higher Educational Scientific Research Projects of Inner Mongolia(Grant Nos.NJZZ19145 and NJZZ22470)the Educational Scientific Research Project of Liaoning Province(Grant No.LJKZ0452)the Doctoral Starting up Foundation of Inner Mongolia Minzu University of Science and Technology(Grant No.BSZ023)Inner Mongolia Autonomous Region Youth Capacity Improvement Project(Grant No.GXKY22157)Higher Physics Major Teaching Steering Committee of the Ministry of Education Project(Grant No.JZW-23-GT-21)。
文摘Molybdenum nitride,renowned for its exceptional physical and chemical properties,has garnered extensive attention and research interest.In this study,we employed first-principles calculations and the CALYPSO structure prediction method to conduct a comprehensive analysis of the crystal structures and electronic properties of molybdenum nitride(Mo_(x)N_(1-x))under high pressure.We discovered two novel high-pressure phases:Imm2-MoN_(3) and Cmmm-MoN_(4),and confirmed their stability through the analysis of elastic constants and phonon dispersion curves.Notably,the MoN_(4) phase,with its high Vickers hardness of 36.9 GPa,demonstrates potential as a hard material.The results of this study have broadened the range of known high-pressure phases of molybdenum nitride,providing the groundwork for future theoretical and experimental researches.
