Ab initio calculation of forces and lattice relaxations in metallic alloys

Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach

A compilation of ab-initio calculations of embrittling potencies in binary metallic alloys

Segregation-induced changes in interfacial cohesion often control the mechanical properties of metals. The change in the work of separation of an interface upon segregation of a solute to the interface, termed the embrittling potency, is an atomic-level quantity used to predict and understand embrittlement phenomena. We present a compilation of calculations of embrittling potencies, along with ...

Ab initio simulations of molten Ni alloys

Christopher Woodward, Mark Asta, Dallas R. Trinkle, James Lill, and Stefano Angioletti-Uberti Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson Air Force Base, Dayton, Ohio 45433-7817, USA Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA and Department of Chemical Engineering and Materials Science, ...

Ab initio calculation of inelastic scattering.

Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross...

New Algebraic Formulation of Ab Initio Calculation

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to th...