B2 decomposition of X5Al (X=Sc, Ti, V, Cr, Y, Zr, Nb, and Mo) system, A First-Principles Study

ORAL

Abstract

The phase stability of B2 X5Al (X=Sc, Ti, V, Cr, Y, Zr, Nb, and Mo), and slightly rearranged atomic structures are examined by first-principles calculations. The ground state energy calculations show instability against the omega structure type atomic displacement in all of these systems. We use electronic density of states~ and a rigid band modeling to understand and explain the electronic origin of the stability of each system. In order to estimate the strength of each bond, the heats of formation for several compounds are calculated. We find that the strength of the transition metal (TM)-Al bond increases from Sc to Cr, and Y to Mo. The crystal structure parameters, such as lattice constants and bulk modulus, are calculated.

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Authors

  • Payam Norouzzadeh

    Physics Department, Texas Tech University, Lubbock, TX 79409-1051

  • Shufang Su

    Iowa State University, Los Alamos National Laboratory, Lawrence Livermore National Laboratory, University of Arizona, Sandia National Laboratories, Physics Department, Texas Tech University, Lubbock, TX 79409-1051, Northwestern University, Texas Tech University, University of Utah Department of Physics, University of Toulouse-UPS, IRSAMC, Toulouse, France, University of Arizona, Department of Physics, National Institute of Advanced Industrial Science and Technology, Texas A\&M University, Midwest Proton Radiotherapy Institute, Birdville ISD, Universidad de Colima, Universidad de Buenos Aires, Brigham Young University, UT Atlington, MV Systems, Colorado State University, St. Petersburg Electrotechnical University, New Mexico State University, Texas State Univ., CAMD/LSU, Texas Christian University, Fort Worth, TX, North Side High School, Fort Worth, TX, Nitronex Corporation, Arizona State University, Angelo State University Department of Physics, Texas Tech University Deptarment of Electrical Engineering