超硬材料IrN2和BC5力学性质的第一性原理计算-原子与分子物理专业论文.docx

中文摘要 中文摘要 日 日 BCs 存在一个较宽的带隙，两种原子间有较强的共价杂化，材料的性质主要由 B 的 2pl 和 C 的 2p2 态电子共肉决定。与其他 BC 化合物有明显的不间，成为 可能在商温条件下应用的潜在的超硬材料。同时发现压力对材料的带隙和费米 能级附近的态黯庶几乎没有影响，只引起微小的漂移，可以进一步推断材料在 心. 商压下具有较好的稳定性。 关键词:Ir问;BCs; 第一性原理:弹性性质:电子结构 ? iI 飞 A 英文摘薯 英文摘薯 回 回 First-principles Calculations for Mechanical Properties of IrN2 and BCs Super Hard Materials 也 T \事 lAm J民 Abstract: As也e development of science，sup即 hard material res饵rch hωbeen one of the hot topics. Beωuse of unique prop町挝邸， such 剧 high elastic module and hardness，good th町mal ∞nductivity，anti-planni吨， surface durability and s阳.bility et al，倒1p町hard material h邸 b四nused 坦 indus位y 侃tensively. In search for new potentialωndida 饵 sup配 h缸d materials 嗣阳 diamond and c-BN，two groups of materials are pow町ful candidates for sup配 h町d materials gen配ally: (i) partia11y ∞valent heavy transition m创a1 boride，ωrbide，因刨出，and oxide; (ii) strong ω咄咄tωmpounds form创 byC 、B、N 、0 创c light elements. In this 阴阳纹 plane-wave pseudo potential density 仙nctiona1也，eo叩 me曲。d W阴阳formedωinvestiga阳伽町ys阳1 struct隅， el削C 阴阳ty ofmarω， site IrN2 under 0-60GPa equivalent hydro悦atic prlωsure，也en give a brief ana1ysis of the electronic 附ucture. The calculated el捕伽∞m阳nts are m时:hanica11y stable and in good agreement with 0也erthωr创创就udies and experimenta1. Under OGPa，由eωlωlated B is 400GPa， so weωn indir刷ly predict marωsite IrN2 is 侃ndi伽阳 supc虫r hard mat，配ia1. The ani阴阳pic factors su郎，est that IrN2 is anisotropic and well ductile and metallic. Then 伽e sameωlωlation w嗣 ωπied on BCs belongingωhexagonal and t耐agona1即ystal system. The lattice 阴rameters，el础性cωnstan臼 modulus and anisotropic were 侃1ωlated. We investigated Pois阔的 ratio and 阳 Cauchy violation， which character 也，e cen缸羽1 force field. The results show 也，at two structur四 were stable at high pressure，and 由，e in，∞mpressibility increases wi也 pressure. The ∞mpression wave aniωtropy wi也由ucture P3m 1 weakensω pressure. However，shear wave aniso忧。py increas部. As investigationωhardn 侃s， 也esameωnclusion wωfound b