Oxygen diffusion in hcp metals from first principles

Structure maps for hcp metals from first-principles calculations

Ohad Levy,1,2 Gus L. W. Hart,3 and Stefano Curtarolo1,4,* 1Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva, Israel 3Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA 4Department of Materials and Interfaces, Weizmann ...

Spin-transfer torques in antiferromagnetic metals from first principles.

In spite of the absence of a macroscopic magnetic moment, an antiferromagnet is spin-polarized on an atomic scale. The electric current passing through a conducting antiferromagnet is polarized as well, leading to spin-transfer torques when the order parameter is textured, such as in antiferromagnetic noncollinear spin valves and domain walls. We report a first principles study on the electroni...

Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO2

Theoretical prediction of self-diffusion in a metal oxide in a wide range of thermodynamic conditions has been a long-standing challenge. Here, we establish that combining the formation free energies and migration barriers of all charged oxygen defects as calculated by density functional theory, within the random-walk diffusion theory framework, is a viable approach to predicting oxygen self-di...

First-principles study of dislocations in hcp metals through the investigation of the (11(2)over-bar1) twin boundary

Nina J Lane, Sergey Simak, Arkady Mikhaylushkin, Igor Abrikosov, Lars Hultman and Michel W Barsoum, First-principles study of dislocations in hcp metals through the investigation of the (11(2)over-bar1) twin boundary, 2011, Physical Review B. Condensed Matter and Materials Physics, (84), 18, 184101. http://dx.doi.org/10.1103/PhysRevB.84.184101 Copyright: American Physical Society http://www.aps...

Hydrogen influence on diffusion in nickel from first-principles calculations