摘要
采用第一性原理的密度泛函理论平面波赝势法,通过投影缀加波(PAW)和广义梯度近似(GGA)系统地研究了Ti_(3)(Zn_(x)Al_(1-x))C_(2)的结构、能量、声子性质、电子性质和弹性性质。对MAX相Ti_(3)AlC_(2)晶体中A位置的Al元素用Zn元素进行替换掺杂,构建出Ti_(3)(Zn_(x)Al_(1-x))C_(2)(x=0,0.25,0.5,0.75,1)固溶体结构模型。计算分析表明:在所研究的掺杂浓度范围内Ti_(3)(Zn_(x)Al_(1-x))C_(2)均是热力学、动力学和力学稳定的脆性材料;此外,Ti_(3)(Zn_(x)Al_(1-x))C_(2)(x=0,0.25,0.5,0.75,1)均呈现金属性,在费米能级处的电子态密度主要贡献来自Ti-3d态,同时具有离子键、共价键和金属键的综合性质。随着Zn原子掺杂浓度的增加,在一定程度上其导电性和塑性均增强。
Using the first-principles density functional theory plane-wave pseudopotential method,the Ti_(3)(Zn_(x)Al_(1-x))C_(2) structure,energy,phonon properties,electronic properties and elastic properties were systematically studied by projector augmented wave(PAW)and generalized gradient approximation(GGA).The structure model of Ti_(3)(Zn_(x)Al_(1-x))C_(2)(x=0,0.25,0.5,0.75,1)solid solutions were constructed by substituting Zn for Al element at A position in Ti_(3)AlC_(2) crystal of MAX phase.The calculation analysis shows that Ti_(3)(Zn_(x)Al_(1-x))C_(2) solid solutions are a thermodynamic,dynamic and mechanically stable brittle material in the doping concentration range studied.In addition,Ti_(3)(Zn_(x)Al_(1-x))C_(2)(x=0,0.25,0.5,0.75,1)solid solutions are metallic.The electronic density of states at Fermi level mainly contributes from the Ti-3d state,and possesses the comprehensive properties of ionic,covalent and metallic bonds.The conductivity and plasticity of Ti_(3)(Zn_(x)Al_(1-x))C_(2)(x=0,0.25,0.5,0.75,1)solid solutions are enhanced to some extent with the increase of Zn doping concentration.
作者
邓斐然
徐敏
苗峰
黄毅
冯世全
宋明泽
肖晨达
林园园
李慧敏
DENG Feiran;XU Min;MIAO Feng;HUANG Yi;FENG Shiquan;SONG Mingze;XIAO Chenda;LIN Yuanyuan;LI Huimin(Key Laboratory of State Ethnic Affairs Commission for Electronic and Information Engineering, Southwest University for Nationalities, Chengdu 610041, China;Key Laboratory of Magnetoelectronic Information Functional Materials, Zhengzhou University of Light Industry, Zhengzhou 450002, China)
出处
《人工晶体学报》
CAS
北大核心
2022年第3期477-484,492,共9页
Journal of Synthetic Crystals
基金
西南民族大学研究生创新型科研项目(Y74ZC5152G)
河南省青年骨干教师计划项目(2019GGJS137)。
