第一性原理研究Al掺杂CrN和Cr-2N的稳定性、弹性性能和电子结构  

First Principles Study on Stability,Elastic Properties and Electronic Structure of Al Doped CrN and Cr_(2)N

作　　者：熊明姚 文杜林 苏欣 Xiong Mingyao;Wen Dulin;Su Xin(School of Physical Science and Technology,Yili Normal University,Yining 835000,China;Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics,Yi Li Normal University,Yining 835000,China)

机构地区：[1]伊犁师范大学物理科学与技术学院,新疆伊宁835000 [2]伊犁师范大学新疆凝聚态相变与微结构实验室,新疆伊宁835000

出　　处：《稀有金属》2024年第12期1721-1731,共11页Chinese Journal of Rare Metals

基　　金：新疆维吾尔自治区重点实验室开放课题(2023D04074);伊犁师范大学科研项目(22XKZZ21)资助。

摘　　要：采用基于密度泛函理论的平面波超软赝势方法对CrN,Cr_(3)N_(4)Al,Cr_(2)N_(4)Al_(2),Cr_(2)N,Cr_(5)N_(3)Al和Cr_(4)N_(3)Al_(2)的稳定性、弹性性能和电子结构进行了研究,同时考虑了化学势和竞争相的影响。计算结果表明,Al掺杂CrN和Cr_(2)N都是可以稳定存在的,Al掺杂能够提高CrN体系的刚度、塑性、硬度和德拜温度,而Al掺杂Cr_(2)N则降低了Cr_(2)N体系的刚度、塑性、硬度和德拜温度。其中,Cr_(2)N的硬度值大于CrN,CrN的硬度值随Al含量的增加而增加,这与实验结果相吻合。三维杨氏模量和各向异性指数结果表明,Al掺杂CrN和Cr_(2)N的各向异性指数有所下降。态密度和泊松比分析表明,6种体系均存在一定的金属特性。差分电荷密度结果表明,由于CrN和Cr_(2)N的结构不同,掺杂Al原子对CrN和Cr_(2)N中Cr和N相互作用的影响是不同的。In metal nitride complexes,chromium nitride has been used as protective and wear-resistant materials because of its high hardness and high melting point.Doping,which is one of the most effective methods to adjust the electrical and mechanical properties of the chromium nitride materials.The comprehensive properties of aluminum doped CrN and aluminum doped Cr_(2)N that change would to come.According to the investigation,the influence of doping on the comprehensive properties of CrN and Cr_(2)N on the atomic scale,which is a blank to be filled in the research on the influence of aluminum doping on the comprehensive properties of CrN and Cr_(2)N.The stability,elastic properties and electronic structures of CrN,Cr_(3)N_(4)Al,Cr_(2)N_(4)Al_(2),Cr_(2)N,Cr_(5)N_(3)Al and Cr_(4)N_(3)Al_(2)were theoretically calculated and compared by the plane wave ultra soft pseudopotential method based on density functional theory.The calculation results showed that both Al-doped CrN and Cr_(2)N would exist stably.Al doping would improve the stiffness,plasticity,hardness and Debye temperature of CrN system,and Al-doped Cr_(2)N could reduce the stiffness,plasticity,hardness and Debye temperature of Cr_(2)N system.Among them,the hardness value of Cr_(2)N was larger than that of CrN,and the hardness value of CrN increased with the increase of Al content,which was consistent with a large number of experimental results.The results of three-dimensional Young's modulus and anisotropy index showed that the anisotropy index of Al-doped CrN and Cr_(2)N decreased.The density of states and Poisson's ratio analysis suggested that all the six systems had certain metallic properties,and the differential charge density results were demonstrated that the effects of doping Al atoms on Cr and N interactions in CrN and Cr_(2)N were different due to the different structures of CrN and Cr_(2)N.The lattice parameters(a,b,c),elastic constant C_(ij),bulk elastic modulus(B),shear modulus(G)and Young's modulus(E)of CrN and Cr_(2)N were calculated,which consisten

关 键 词：第一性原理 氮化铬 结构稳定性 弹性性能 电子结构 

分 类 号：TB383[一般工业技术—材料科学与工程]