Ideal strength of Mg_(2)X(X¼Si,Ge,Sn and Pb)from first-principles

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.