Novel structures and mechanical properties of Zr2N:Ab initio description under high pressures

With the formation of structural vacancies,zirconium nitrides(key materials for cutting coatings,super wearresistance,and thermal barrier coatings) display a variety of compositions and phases featuring both cation and nitrogen enrichment.This study presents a systematic exploration of the stable crystal structures of zirconium heminitride combining the evolutionary algorithm method and ab initio density functional theory calculations at pressures of 0 GPa,30 GPa,60 GPa,90 GPa,120 GPa,150 GPa,and 200 GPa.In addition to the previously proposed phases P42/mnm-,Pnnn-,and Cmcm-Zr2 N,five new high-pressure Zr₂N phases of PA/nmm,IA/mcm,P2₁/m,P3 m1,and C2/m are discovered.An enthalpy study of these candidate configurations reveals various structural phase transformations of Zr2 N under pressure.By calculating the elastic constants and phonon dispersion,the mechanical and dynamical stabilities of all predicted structures are examined at ambient and high pressures.To understand the structure-property relationships,the mechanical properties of all Zr₂N compounds are investigated,including the elastic moduli,Vickers hardness,and directional dependence of Young’s modulus.The Cmncm-Zr2 N phase is found to belong to the brittle materials and has the highest Vickers hardness(12.9 GPa) among all candidate phases,while the I4/mcm-Zr2 N phase is the most ductile and has the lowest Vickers hardness(2.1 GPa).Furthermore,the electronic mechanism underlying the diverse mechanical behaviors of Zr2 N structures is discussed by analyzing the partial density of states.     

Boron at tera-Pascal pressures

The study of boron structure is fascinating because boron has various allotropes containing boron icosahedrons under pressure. Here, we propose a new boron structure (space group $Fm\overline{3}m$) that is dynamically stable at 1.4 tera-Pascal (TPa) using density functional theory and an evolutionary algorithm. The unit cell of this structure can be viewed as a structure with a boron atom embedded in the icosahedron. This structure behaves as a metal, and cannot be stable under ambient pressure. Furthermore, we found electrons gather in lattice interstices, which is similar to that of the semiconductor Na or Ca$_{2}$N-II under high pressure. The discovery of this new structure expands our comprehension of high-pressure condensed matter and contributes to the further development of high-pressure science.     

纳米晶粒团聚GaN纳米线A1(LO) Raman峰的非对称展宽

氮化镓(GaN)是一种直接带隙Ⅲ～Ⅴ族半导体化合物,具有较宽的禁带宽度(Eg=3.4eV),较高的热稳定性,以及抗辐照等特性[1-4],是制备近紫外和蓝光光电子器件、高速微电子器件的理想材料.制备低维纳米结构,研究其物理性质既是理解低维量子现象的要求,也是未来纳米电子器件发展的需要.近年来,很多小组已经通过不同的方法成功地制备出GaN纳米棒、纳米线等一系列一维材料.这些方法包括碳纳米管辅助的方法[5]、电弧放电的方法[6]、激光刻蚀的方法[7]、升华法[8]、高温分解法以及化学气相沉积(CVD)[9-15].其中CVD方法以其制备过程简单,制备材料晶…