*. Emmanuel, M. , and S. Wang, clouet@cea.fr; Corresponding author 1 S, Phys. Rev. B, vol.81, p.193203, 2010.

H. Wu and D. R. Trinkle, Direct Diffusion through Interpenetrating Networks: Oxygen in Titanium, Physical Review Letters, vol.107, issue.4, p.45504, 2011.
DOI : 10.1103/PhysRevLett.107.045504

G. Hennig, D. R. Trinkle, J. Bouchet, S. G. Srinivasan, R. C. Albers et al., Impurities block the ?? to ?? martensitic transformation in titanium, Nature Materials, vol.37, issue.2, p.129, 2005.
DOI : 10.1088/0953-8984/6/40/015

-. Fu, F. Willaime, and P. Ordejón, -Fe, Physical Review Letters, vol.92, issue.17, p.175503, 2004.
DOI : 10.1103/PhysRevLett.92.175503
URL : https://hal.archives-ouvertes.fr/jpa-00210656

-. Fu, J. Dalla-torre, F. Willaime, J. Bocquet, and A. Barbu, Multiscale modelling of defect kinetics in irradiated iron, Nature Materials, vol.14, issue.1, p.68, 2005.
DOI : 10.1038/nmat1286

A. Terentyev, T. P. Klaver, P. Olsson, M. Marinica, F. Willaime et al., Self-Trapped Interstitial-Type Defects in Iron, Physical Review Letters, vol.100, issue.14, p.145503, 2008.
DOI : 10.1103/PhysRevLett.100.145503

-. Marinica, F. Willaime, and J. Crocombette, Laves Phase Structure in bcc Iron, Physical Review Letters, vol.108, issue.2, p.25501, 2012.
DOI : 10.1103/PhysRevLett.108.025501

D. Wang, D. Rodney, R. Xu, P. Yang, and . Veyssì-ere, Pentavacancy as the key nucleus for vacancy clustering in aluminum, Physical Review B, vol.84, issue.22, p.220103, 2011.
DOI : 10.1103/PhysRevB.84.220103
URL : https://hal.archives-ouvertes.fr/hal-00664746

N. J. Leslie and . Gillan, The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method, Journal of Physics C: Solid State Physics, vol.18, issue.5, p.973, 1985.
DOI : 10.1088/0022-3719/18/5/005

M. C. Makov and . Payne, calculations, Physical Review B, vol.51, issue.7, p.4014, 1995.
DOI : 10.1103/PhysRevB.51.4014

J. Freysoldt, C. G. Neugebauer, and . Van-de-walle, Finite-Size Corrections for Charged-Defect Supercell Calculations, Physical Review Letters, vol.102, issue.1, p.16402, 2009.
DOI : 10.1103/PhysRevLett.102.016402

E. Taylor and F. Bruneval, Understanding and correcting the spurious interactions in charged supercells, Physical Review B, vol.84, issue.7, p.75155, 2011.
DOI : 10.1103/PhysRevB.84.075155

E. Sinclair, P. C. Gehlen, R. G. Hoagland, and J. P. Hirth, Flexible boundary conditions and nonlinear geometric effects in atomic dislocation modeling, Journal of Applied Physics, vol.49, issue.7, p.3890, 1978.
DOI : 10.1063/1.325395

S. I. Woodward and . Rao, Boundary Conditions: Simulating Isolated Dislocations in bcc Mo and Ta, Physical Review Letters, vol.88, issue.21, p.216402, 2002.
DOI : 10.1103/PhysRevLett.88.216402

L. Clouet, F. Ventelon, and . Willaime, Dislocation Core Energies and Core Fields from First Principles, Physical Review Letters, vol.102, issue.5, p.55502, 2009.
DOI : 10.1103/PhysRevLett.102.055502
URL : https://hal.archives-ouvertes.fr/hal-00359884

. Teodosiu, Elastic Models of Crystal Defects, 1982.
DOI : 10.1007/978-3-662-11634-0

J. Bacon, D. M. Barnett, and R. O. Scattergood, Anisotropic continuum theory of lattice defects, Progress in Materials Science, vol.23, p.51, 1980.
DOI : 10.1016/0079-6425(80)90007-9

M. Barnett, The precise evaluation of derivatives of the anisotropic elastic Green's functions, Physica Status Solidi (b), vol.44, issue.2, p.741, 1972.
DOI : 10.1002/pssb.2220490238

V. V. Cai, J. Bulatov, J. Chang, S. Li, and . Yip, Periodic image effects in dislocation modelling, Philosophical Magazine, vol.8, issue.5, p.539, 2003.
DOI : 10.1016/S0020-7403(97)00043-X

E. Clouet, S. Garruchet, H. Nguyen, M. Perez, and C. S. Becquart, Dislocation interaction with C in ??-Fe: A comparison between atomic simulations and elasticity theory, Acta Materialia, vol.56, issue.14, p.3450, 2008.
DOI : 10.1016/j.actamat.2008.03.024
URL : https://hal.archives-ouvertes.fr/hal-00433947

N. Chen, N. Kioussis, D. Ghoniem, and . Seif, from first principles, Physical Review B, vol.81, issue.9, p.94102, 2010.
DOI : 10.1103/PhysRevB.81.094102
URL : https://hal.archives-ouvertes.fr/hal-00634870

R. Simonelli, E. J. Pasianot, and . Savino, Point-defect computer simulation including angular forces in bcc iron, Physical Review B, vol.50, issue.2, p.727, 1994.
DOI : 10.1103/PhysRevB.50.727

C. Domain and C. S. Becquart, calculations of defects in Fe and dilute Fe-Cu alloys, Physical Review B, vol.65, issue.2, p.24103, 2001.
DOI : 10.1103/PhysRevB.65.024103

C. Vérité, C. Domain, P. Fu, A. Gasca, F. Legris et al., Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf, Physical Review B, vol.87, issue.13, p.134108, 2013.
DOI : 10.1103/PhysRevB.87.134108

C. H. Woo, Theory of irradiation deformation in non-cubic metals: Effects of anisotropic diffusion, Journal of Nuclear Materials, vol.159, p.237, 1988.
DOI : 10.1016/0022-3115(88)90096-7

A. Christien and . Barbu, Cluster Dynamics modelling of irradiation growth of zirconium single crystals, Journal of Nuclear Materials, vol.393, issue.1, p.153, 2009.
DOI : 10.1016/j.jnucmat.2009.05.016

P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, p.3865, 1996.
DOI : 10.1103/PhysRevLett.77.3865

. Giannozzi, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, Journal of Physics: Condensed Matter, vol.21, issue.39, p.395502, 2009.
DOI : 10.1088/0953-8984/21/39/395502
URL : https://hal.archives-ouvertes.fr/hal-00717147

J. Puska, S. Pöykkö, M. Pesola, and R. M. Nieminen, Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon, Physical Review B, vol.58, issue.3, p.1318, 1998.
DOI : 10.1103/PhysRevB.58.1318

H. Henkelman and . Jonsson, Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points, The Journal of Chemical Physics, vol.113, issue.22, p.9978, 2000.
DOI : 10.1063/1.1323224

K. Arakawa, M. Ono, K. Isshiki, M. Mimura, H. Uchikoshi et al., Observation of the One-Dimensional Diffusion of Nanometer-Sized Dislocation Loops, Science, vol.318, issue.5852, p.956, 2007.
DOI : 10.1126/science.1145386

. Watkins, Defects and their Structure in Non-metallic Solids, p.203, 1976.

. Bruneval, Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects, Physical Review Letters, vol.108, issue.25, p.256403, 2012.
DOI : 10.1103/PhysRevLett.108.256403

A. A. Corsetti and . Mostofi, System-size convergence of point defect properties: The case of the silicon vacancy, Physical Review B, vol.84, issue.3, p.35209, 2011.
DOI : 10.1103/PhysRevB.84.035209

I. J. Probert and M. C. Payne, study of the neutral silicon vacancy, Physical Review B, vol.67, issue.7, p.75204, 2003.
DOI : 10.1103/PhysRevB.67.075204

G. E. Heyd, M. Scuseria, and . Ernzerhof, Hybrid functionals based on a screened Coulomb potential, The Journal of Chemical Physics, vol.118, issue.18, p.8207, 2003.
DOI : 10.1063/1.1564060

G. E. Heyd, M. Scuseria, and . Ernzerhof, Erratum: ???Hybrid functionals based on a screened Coulomb potential??? [J. Chem. Phys. 118, 8207 (2003)], The Journal of Chemical Physics, vol.124, issue.21, p.219906, 2006.
DOI : 10.1063/1.2204597

A. Gao and . Tkatchenko, Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors, Physical Review Letters, vol.111, issue.4, p.45501, 2013.
DOI : 10.1103/PhysRevLett.111.045501

J. Bruneval and . Crocombette, formation volume of charged defects, Physical Review B, vol.86, issue.14, p.140103, 2012.
DOI : 10.1103/PhysRevB.86.140103

E. Clouet, study, Physical Review B, vol.86, issue.14, p.144104, 2012.
DOI : 10.1103/PhysRevB.86.144104
URL : https://hal.archives-ouvertes.fr/hal-00737922