摘要
通过团簇加连接原子模型研究了Ni-Al-Cr合金的近程序结构和物理特性.以Al原子为中心,其周围第一近邻的12个Ni原子作为壳层原子,位于次近邻的Al原子和Cr原子作为连接原子,即[Al-Ni_(12)]Al_(x)Cr_(3-x),其中x=0,0.5,1.0,1.5,2.0,2.5.形成能表明团簇加连接原子模型对应的结构比其他结构更稳定.差分电荷密度显示了Ni,Al,Cr原子间的电荷密度转移主要聚集在Ni-Al和Ni-Cr之间,说明Ni-Al和Ni-Cr之间比AlCr和Ni-Ni更容易成键.能带结构显示了Ni-Al-Cr合金材料均具有导体性质,且Ni-3d,Al-3p和Ni-3d,Cr-3d之间发生了明显杂化效应,验证了Ni-Al和Ni-Cr之间存在较强的相互作用.
The short range order and physical properties of Ni-Al-Cr alloys are studied by using the cluster-plus-glueatom model.In the formula[Al-Ni_(12)]Al_(x)Cr_(3-x),x=0,0.5,1.0,1.5,2.0,2.5,Al atom is selected as the center of cluster,then twelve Ni atoms which are arranged at the nearest neighboring sites constructe a cluster,and Al atoms and Cr atoms which are located at second neighboring sites are glue atoms.The results of formation energy show that the configurations of cluster-plus-glue-atoms model are more stable than the other configurations with all compositions.The results of difference charge density show that the charge density transfer of Ni-Al-Cr system is mainly accumulated between Ni and Al atoms or between Ni and Cr atoms.It means that Ni-Al and Ni-Cr are more easily bonded than Ni-Ni and Al-Cr.The electronic band structures indicate that Ni-Al-Cr alloy has conductor properties.The hybrid effects between Ni-3d and Al-3p or Ni-3d and Cr-3d are obvious,which verifies that there are strong interactions between Ni and Al atoms or between Ni and Cr atoms.
作者
姜福仕
王伟华
李鸿明
王清
董闯
Jiang Fu-Shi;Wang Wei-Hua;Li Hong-Ming;Wang Qing;Dong Chuang(Key Laboratory of Materials Modification by Laser,Ion and Electron Beams(Ministry of Education),School of Materials Science and Engineering,Dalian University of Technology,Dalian 116024,China;College of Mathematics and Physics,Inner Mongolia Minzu University,Tongliao 028043,China;Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China;School of Materials Science and Engineering,Dalian Jiaotong University,Dalian 116028,China)
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2022年第20期225-231,共7页
Acta Physica Sinica
基金
国家重点研发计划(批准号:2016YFB0701401)
国家自然科学基金(批准号:91860108)
内蒙古自治区高等学校科学研究项目(批准号:NJZZ22470)
内蒙古民族大学科学研究基金(批准号:NMDYB20040)资助的课题。
作者简介
通信作者:董闯,E-mail:dong@dlut.edu.cn。
