Ab initio informed yield criterion across body-centered cubic transition metals

Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches.

The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of preci...

Grain boundary energies in body-centered cubic metals

Atomistic simulations using the embedded atom method were employed to compute the energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain boundaries that have tilt, twist, and mixed character and coincidence site lattices ranging from R3 to R323. The results show that grain boundary energies in Fe and Mo are influenced more by the grain boundary plane orientation tha...

Electronic and phonon instabilities in face-centered-cubic alkali metals under pressure studied using ab initio calculations

Yu Xie,1 John S. Tse,2 Tian Cui,1 Artem R. Oganov,3 Zhi He,1 Yanming Ma,1,3,* and Guangtian Zou1 1National Lab of Superhard Materials, Jilin University, Changchun 130012, China 2Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon S7N 5E2, Canada 3Laboratory of Crystallography, Department of Materials, ETH Zurich, HCI G 515, Wolfgang-Pauli-Strasse 10, CH-8093 Zur...

Ab initio work function of elemental metals.

Finite-temperature magnetism of transition metals: an ab initio dynamical mean-field theory.

We present an ab initio quantum theory of the finite-temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods successfully describes the many-body features of the one electron spectra and the observed magnetic moments below and above the Curie temperature.