Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

First principles study of normal and fast diffusing metallic impurities in hcp titanium

(2015) N. Bernstein et al.   COMPUTATIONAL MATERIALS SCIENCE

Diffusion anisotropy of poor metal solute atoms in hcp-Ti

(2015) Lucia Scotti et al.   JOURNAL OF CHEMICAL PHYSICS

Solid-liquid interface free energies of pure bcc metals and B2 phases

(2015) S. R. Wilson et al.   JOURNAL OF CHEMICAL PHYSICS

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

(2013) Chandler A. Becker et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Density functional theory investigations of titaniumγ-surfaces and stacking faults

(2012) Magali Benoit et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Relative strength of phase stabilizers in titanium alloys

(2012) Bengt E. Tegner et al.   PHYSICAL REVIEW B

Transitions between imperfectly ordered crystalline structures: A phase switch Monte Carlo study

(2012) Dorothea Wilms et al.   PHYSICAL REVIEW E

Pseudopotential errors in titanium

(2011) Bengt E. Tegner et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles study of diffusion and interactions of vacancies and hydrogen in hcp-titanium

(2011) Damien Connétable et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Pseudopotential calculation of the bulk modulus and phonon dispersion of the bcc and hcp structures of titanium

(2011) Mahmoud Jafari et al.   PHYSICA SCRIPTA

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

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

Molecular-dynamics study of solid–liquid interface migration in fcc metals

(2010) M I Mendelev et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Molecular dynamics study of self-diffusion in Zr

(2010) Mikhail I. Mendelev et al.   PHILOSOPHICAL MAGAZINE

Atomistic modeling of interfaces and their impact on microstructure and properties

(2009) Y. Mishin et al.   ACTA MATERIALIA

Ab initiopseudopotential study of vacancies and self-interstitials in hcp titanium

(2009) Abdulrafiu Tunde Raji et al.   PHILOSOPHICAL MAGAZINE

Vibrational thermodynamics of materials

(2009) Brent Fultz   PROGRESS IN MATERIALS SCIENCE

The self-consistent ab initio lattice dynamical method

(2008) P. Souvatzis et al.   COMPUTATIONAL MATERIALS SCIENCE

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

(2008) C Vega et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu

(2008) M.I. Mendelev et al.   PHILOSOPHICAL MAGAZINE

Classical potential describes martensitic phase transformations between theα,β, andωtitanium phases

(2008) R. G. Hennig et al.   PHYSICAL REVIEW B

Stability of orientationally disordered crystal structures of colloidal hard dumbbells

(2008) Matthieu Marechal et al.   PHYSICAL REVIEW E

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

(2008) P. Souvatzis et al.   PHYSICAL REVIEW LETTERS