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V. von Barth and L. Hedin, “A Local Exchange-Correla- tion Potential for the Spin Polarized Case,” Journal of Physics C: Solid State Physics, Vol. 5, No. 13, 1972, pp. 1673-1642. doi:10.1088/0022-3719/5/13/012

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• TITLE: Theoretical Investigations of Ti-Based Binary Shape Memory Alloys

  AUTHORS: Rita John, Hannah Ruben

  KEYWORDS: Shape Memory Alloys, TB-LMTO, B2-B19 Phases, Structural Parameters

  JOURNAL NAME: Materials Sciences and Applications, Vol.2 No.10, October 24, 2011

  ABSTRACT: The electronic structure and ground state properties of TiX (X = Fe, Ni, Pd, Pt and Cu) type Shape Memory alloys have been calculated using the self consistent Tight- Binding Linear Muffin Tin Orbital (TB-LMTO) method. The systematic total energy studies made on TiX alloys in both B2 and (B19/B19’) structures successfully explain the structural stability of these compounds. The equilibrium lattice parameters, bulk moduli (Bo), cohesive energy (Ecoh) and heat of formation (ΔH) are calculated for these systems and compared with the available experimental and other theoretical results. The bonding nature of these TiX alloys is analyzed via the density of states (DOS) histogram.