First-principles calculations within generalized gradient approximation have been performed to investigate ideal strengths of anti-fluorite structured Mg_(2)X(X¼Si,Ge,Sn and Pb)compounds.The present calculations ...First-principles calculations within generalized gradient approximation have been performed to investigate ideal strengths of anti-fluorite structured Mg_(2)X(X¼Si,Ge,Sn and Pb)compounds.The present calculations showed that the ideal tensile strengths of Mg_(2)X occur in the[111]directions while the ideal shear strengths appear in the(111)[11-2]systems.Both ideal tensile strength and shear strength of Mg_(2)X(X¼Si,Ge,Sn and Pb)decreased gradually with the increase of atomic number of X.The microscopic process and inherent mechanisms of mechanical properties were discussed from the evolution of electronic structures during strain.展开更多
基金This work is supported by Natural Science Foundation of China(51071053)of Guangxi Province(0991051)+2 种基金also Key Laboratory of Materials Design and Preparation Technology of Hunan Province(KF0803)the Hunan Provincial Innovation Foundation for Graduate(No.CX2012B244)the Scientific Research Foundation of Guangxi University(X071117).
文摘First-principles calculations within generalized gradient approximation have been performed to investigate ideal strengths of anti-fluorite structured Mg_(2)X(X¼Si,Ge,Sn and Pb)compounds.The present calculations showed that the ideal tensile strengths of Mg_(2)X occur in the[111]directions while the ideal shear strengths appear in the(111)[11-2]systems.Both ideal tensile strength and shear strength of Mg_(2)X(X¼Si,Ge,Sn and Pb)decreased gradually with the increase of atomic number of X.The microscopic process and inherent mechanisms of mechanical properties were discussed from the evolution of electronic structures during strain.
