第41卷第2期2024年4月J.At.Mol.Phys.,2024,41:026003(7pp)原子与分子物理学报JOURNALOFATOMICANDMOLECULARPHYSICS(Ti-αNbx)sAlC4(α=0.4,0.75,1)固溶体系的第一性原理研究Vol.41No.2Apr.2024林园园，苗峰，冯世全，黄毅，徐敏（西南民族大学国家民族事务委员会电子信息工程重点实验室，成都610041；郑州轻工业大学高压科技研究中心，郑州450002）摘要：采用第一性原理计算，通过投影缀加波（PAW）和广义梯度近似（GGA）研究三元层状化合物（MAX）Ti,AIC中Nb多比例掺杂M位元素：通过计算该固溶体系的声子谱、生成恰和弹性常数，讨论了（Tii-,Nb,）,AIC4固溶体系的稳定性，得到了三种稳定的结构：（Tio.6Nbo.4）,AIC4、（Tio.25Nbo.75）,AIC和NbsAIC4，即（Tif-xNb）,AIC4（x=0.4，0.75，1）固溶体系：Bader电荷、局域电荷密度、态密度表明该固溶体系呈现出金属特性，且电导率随着掺杂比例的增大，电荷不断转移，电导率增强。通过计算不同掺杂比例的弹性模量以及维氏硬度，讨论了该固溶体系的力学性质。关键词：MAX相；电子特性；弹性性能；声子特性；第一原理计算中图分类号：0472First-principlesstudyonsolidsolutionsystemsof(Tii-xNbx)sAIC4(x=0.4,0.75,1)文献标识码：ADOI:10.19855/j.1000-0364.2024.026003LINYuan-Yuan,MIAOFeng,FENGShi-Quan,HUANGYi,XUMin(KeyLaboratoryofElectronicInformationEngineering,StateEthnicAffairsCommittee,SouthwestUniversityforNationalities,Chengdu610041,China;HighVoltageTechnologyResearchCenter,ZhengzhouUniversityofLightIndustry,Zhengzhou450002,China)Abstract:First-principlescalculationswereusedtostudythemulti-proportiondopingofNbsubstitutingforMintheternarylayeredcompound(MAX)Ti,AIC4byProjectorAugmentedWave(PAW)andGeneralizedGradi-entApproximation(GGA).Bycalculatingthephononspectrum,formationenthalpyandelasticconstantofthesolidsolutionsystems,thestabilitiesofthe(Ti-xNb,)sAlC4solidsolutionsystemswerediscussed,andthreestablestructureswereobtained:(Tio.6Nbo.4),AIC4,(Tio.25Nbo.75),AIC4andNb,AIC4,namely(Ti-xNb,),AIC4(x=0.4,0.75,1)solidsolutionsystems.Badercharge,electronlocalizationfunction,anddensityofstatesindicatethatthesolidsolutionsystemsexhibitmetallicproperties,andwiththeincreaseofthedopingratio,thechargeiscontinuouslytrans...
