First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy

(2012) Jong Jin Kim et al.   APPLIED PHYSICS LETTERS

First-principles calculations of interfacial and segregation energies in α-Cr2O3

(2012) H Z Fang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

(2012) Hasan Metin Aktulga et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

(2011) S. Ganeshan et al.   ACTA MATERIALIA

Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti

(2011) S. L. Shang et al.   PHYSICAL REVIEW B

First principles calculations of vacancy–vacancy interactions in nickel: thermal expansion effects

(2010) E H Megchiche et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

(2009) Shun-Li Shang et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles evaluation of carbon diffusion in Pd and Pd-based alloys

(2009) Chen Ling et al.   PHYSICAL REVIEW B

Diffusion of oxygen in nickel: A variable charge molecular dynamics study

(2009) S. Garruchet et al.   SOLID STATE COMMUNICATIONS

The Kinetic Monte Carlo method: Foundation, implementation, and application

(2008) Corbett C. Battaile   COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING

Temperature-dependent diffusion coefficients fromab initiocomputations: Hydrogen, deuterium, and tritium in nickel

(2008) Erich Wimmer et al.   PHYSICAL REVIEW B

First-Principles Calculation of Self-Diffusion Coefficients

(2008) M. Mantina et al.   PHYSICAL REVIEW LETTERS