Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Structural stability of intermetallic phases in the Sn Ti system
C. Colinet, J. C. Tedenac, S. G. Fries.
Calphad - Experimental and Computational investigation of intermetallic systems: A Special Issue Dedicated to Prof. Riccardo Ferro, Elsevier Ltd., 33, 250-259, (2009)
The total energies of intermetallic compounds in the Sn-Ti system are Calculated employing electronic density-functional theory (DFT) using pseudopotentials constructed by the projector augmented waves (PAW) method in the generalized gradient (GGA) approximation for the exchange and correlation energy. The calculations are performed for the experimentally observed compounds at their ideal stoichiometry as well as for structures which are stable in systems of early transition metals or rare earth elements with p-elements Of Columns IIIB, IVB, and VB. The calculated formation enthalpy of the hexagonal Sn5Ti6 compound is slightly less exothermic than the value obtained by direct reaction calorimetry. For the stable intermetallic compounds, the calculated zero-temperature lattice parameters agree well with those obtained experimentally at ambient temperature. More, for stable phases with unit cell-internal degree(s) of freedom, the results of ab initio calculations show good agreement when compared with data obtained by structural analysis of X-ray diffraction. The composition dependence of the enthalpies of formation is slightly asymmetric. The electronic densities of state of the D88-Sn3Ti5 Compound have been Computed; the curve shows the hybridization of Sri 5p states with Ti 3d states. The stability of the intermetallic compounds in the Ti-Sn system is clue to this hybridization.
Keyword(s): Total-Energy Calculations; Augmented-Wave Method; Crystal -Structures; HF Intermetallics; Basis-Set; TM Tm; Temperature; ZR; Beta-TI6SN5; Equilibria