Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel

Grain size and grain-boundary effects on diffusion and trapping of hydrogen in pure nickel

(2012) A. Oudriss et al.   ACTA MATERIALIA

Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

(2012) R. Nazarov et al.   PHYSICAL REVIEW B

Spin-wave method for the total energy of paramagnetic state

(2012) A. V. Ruban et al.   PHYSICAL REVIEW B

Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals

(2011) Lisa Ventelon et al.   JOURNAL OF NUCLEAR MATERIALS

The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel

(2011) A. Oudriss et al.   SCRIPTA MATERIALIA

Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals

(2010) Prithwish Kumar Nandi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Formation energies of point defects at finite temperatures

(2010) B. Grabowski et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism

(2010) Alison J. Hatt et al.   PHYSICAL REVIEW B

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Using differential scanning calorimetry as an analytical tool for ultrafine grained metals processed by severe plastic deformation

(2009) N. Gao et al.   MATERIALS SCIENCE AND TECHNOLOGY

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Assessing common density functional approximations for theab initiodescription of monovacancies in metals

(2009) L. Delczeg et al.   PHYSICAL REVIEW B

Formation of superabundant vacancies in nano-Pd–H generated by high-pressure torsion

(2009) M. Krystian et al.   SCRIPTA MATERIALIA

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

(2008) Erich Wimmer et al.   PHYSICAL REVIEW B

The presence and nature of vacancy type defects in nanometals detained by severe plastic deformation

(2007) Daria Setman et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING