Mechanical Properties and Electronic Structures of M(M=Ti,V,Cr,Mn and Fe)Dopedβ-Si_(3)N_(4) from First-Principle  

作　　者：龙敏 黄福祥 XU Liangyu LI Xuemei YANG Zhou LENG Yue MEI Shini LONG Min;HUANG Fuxiang;XU Liangyu;LI Xuemei;YANG Zhou;LENG Yue;MEI Shini(School of Materials Science and Engineering,Chongqing University of Technology,Chongqing 400054,China)

机构地区：[1]School of Materials Science and Engineering,Chongqing University of Technology,Chongqing 400054,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2024年第3期639-644,共6页武汉理工大学学报（材料科学英文版）

摘　　要：The structures,mechanical properties and electronic structures of M metals(M=Ti,V,Cr,Mn and Fe)dopedβ-Si_(3)N_(4) were investigated by First-principles calculations within CASTEP.The calculated lattice parameters ofβ-Si_(3)N_(4) were consistent with previous date.The cohesive energy and formation enthalpy show that initialβ-Si_(3)N_(4) has the highest structural stability.The calculated elastic constant and the Voigt-Reuss-Hill approximation indicate that elastic moduli ofβ-Si_(3)N_(4) are slightly reduced by M doping.Based on Poisson’s and Pugh’s ratio,β-Si_(3)N_(4) is a ductile material and the toughness ofβ-Si_(3)N_(4) increases with M doping,and Fe doping exhibited the best toughness.The results of density of states,charge distributions and overlapping populations indicate thatβ-Si_(3)N_(4) has the strong covalent and ionic bond strength between N and Si.

关 键 词：first-principles β-Si_(3)N_(4) mechanical properties electronic structure 

分 类 号：TQ174.1[化学工程—陶瓷工业]