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A previous thermodynamic model for the Mg–Zr system has been modified by using new information derived from first-principles calculations in combination with existing experimental data on phase boundaries, invariant reactions as well as limited thermochemical measurements in the liquid phase. Special quasirandom structures for the hcp and bcc structures are used to simulate random solid solutions...
In this work the thermodynamic properties of Al, Ni, NiAl and Ni 3 Al were obtained through ab initio methods. Through the use of density functional theory within the generalized gradient approximation and projector augmented-wave (PAW) pseudopotentials, the 0K energetics of the structures were calculated. The supercell method was used to calculate the vibrational contributions to the free...
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