Journal ArticleDOI
Calculation of thermodynamic properties and phase diagrams of binary transition-metal alloys.
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In this paper, a model tight-binding Hamiltonian including off-diagonal disorder and Hartree-Fock electronic self-consistency was used to calculate the enthalpies of formation of the Mo-Cr, Mo-Nb, and Mo-Ta alloys.Abstract:
A model tight-binding Hamiltonian including off-diagonal disorder and Hartree-Fock electronic self-consistency is used to calculate the enthalpies of formation of the Mo-Cr, Mo-Nb, and Mo-Ta alloys. The approach combines the coherent-potential approximation, the generalized perturbation method, and the cluster-variation method. The model is also used to calculate the phase diagram and the equilibrium activities for the Mo-Cr system.read more
Citations
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Book ChapterDOI
Cluster Approach to Order-Disorder Transformations in Alloys
TL;DR: In this article, the formalism and applications of cluster expansions to the problem of ab initio calculations of thermodynamic properties of crystalline alloys are presented, and a rigorous cluster algebra that is used for systems containing an arbitrary degree of configurational order (or disorder).
Journal ArticleDOI
First-principles study of binary bcc alloys using special quasirandom structures
TL;DR: In this article, three 16-atom special quasirandom structures (SQS's) for binary bcc alloys at compositions $x=0.25, 0.50 and 0.75 were presented.
Journal ArticleDOI
Mixed-basis cluster expansion for thermodynamics of bcc alloys
Volker Blum,Alex Zunger +1 more
TL;DR: In this paper, the mixed-basis cluster expansion (MBCE) method was used to predict the ground-state structures and finite-temperature properties of an alloy.
MonographDOI
Computational Thermodynamics of Materials
Zi Kui Liu,Yi Wang +1 more
TL;DR: In this article, a comprehensive introduction to computational-based thermodynamic approach and how it can be used to guide the design of materials for robust performances, integrating basic fundamental concepts with experimental techniques and practical industrial applications, is provided.
Journal ArticleDOI
Electronic theory for phase stability of nine AB binary alloys, with A= Ni, Pd, or Pt and B= Cu, Ag, or Au
TL;DR: By performing the local-density-functional band calculations, the phase stability of nine binary-alloy systems which are composed of Ni, Pd, or Pt as one element and Cu, Ag, or Au as the other is analyzed.
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