Point defect modeling in materials: Couplingab initioand elasticity approaches

Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf

(2013) G. Vérité et al.   PHYSICAL REVIEW B

Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors

(2013) Wang Gao et al.   PHYSICAL REVIEW LETTERS

The interaction of a screw dislocation with point defects in bcc iron

(2012) Erin Hayward et al.   PHILOSOPHICAL MAGAZINE

Self-interstitial configurations in hcp Zr: a first principles analysis

(2012) G.D. Samolyuk et al.   PHILOSOPHICAL MAGAZINE LETTERS

Ab initioformation volume of charged defects

(2012) Fabien Bruneval et al.   PHYSICAL REVIEW B

Screw dislocation in zirconium: Anab initiostudy

(2012) Emmanuel Clouet   PHYSICAL REVIEW B

Irradiation-Induced Formation of Nanocrystallites withC15Laves Phase Structure in bcc Iron

(2012) M.-C. Marinica et al.   PHYSICAL REVIEW LETTERS

Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects

(2012) Fabien Bruneval   PHYSICAL REVIEW LETTERS

System-size convergence of point defect properties: The case of the silicon vacancy

(2011) Fabiano Corsetti et al.   PHYSICAL REVIEW B

Understanding and correcting the spurious interactions in charged supercells

(2011) Samuel E. Taylor et al.   PHYSICAL REVIEW B

Pentavacancy as the key nucleus for vacancy clustering in aluminum

(2011) Hao Wang et al.   PHYSICAL REVIEW B

Direct Diffusion through Interpenetrating Networks: Oxygen in Titanium

(2011) Henry H. Wu et al.   PHYSICAL REVIEW LETTERS

Ab initiostudy of self-diffusion in silicon over a wide temperature range: Point defect states and migration mechanisms

(2010) Shangyi Ma et al.   PHYSICAL REVIEW B

Strain-field effects on the formation and migration energies of self interstitials inα-Fefrom first principles

(2010) Zhengzheng Chen et al.   PHYSICAL REVIEW B

Cluster Dynamics modelling of irradiation growth of zirconium single crystals

(2009) F. Christien et al.   JOURNAL OF NUCLEAR MATERIALS

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

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

Dislocation Core Energies and Core Fields from First Principles

(2009) Emmanuel Clouet et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory

(2008) Emmanuel Clouet et al.   ACTA MATERIALIA

Self-Trapped Interstitial-Type Defects in Iron

(2008) D. A. Terentyev et al.   PHYSICAL REVIEW LETTERS