High-throughput ab-initio dilute solute diffusion database

[1]  Henry H. Wu,et al.  The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion , 2016, 1610.00594.

[2]  Franziska Frankfurter,et al.  Smithells Metals Reference Book , 2016 .

[3]  L. Messina,et al.  Exact ab initio transport coefficients in bcc Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys , 2014 .

[4]  Tam Mayeshiba,et al.  Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures , 2014 .

[5]  Anubhav Jain,et al.  Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis , 2012 .

[6]  I. Elfimov,et al.  Ab initio calculations of rare-earth diffusion in magnesium , 2012 .

[7]  A. K. Mohanty,et al.  A First Principles Study , 2012 .

[8]  Zi-kui Liu,et al.  First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model , 2011 .

[9]  Mark Asta,et al.  Calculation of impurity diffusivities in α-Fe using first-principles methods , 2010 .

[10]  S. Shang,et al.  3d transition metal impurities in aluminum: A first-principles study , 2009 .

[11]  Chris Wolverton,et al.  First principles impurity diffusion coefficients , 2009 .

[12]  Marcel H. F. Sluiter,et al.  Impurity diffusion activation energies in Al from first principles , 2009 .

[13]  S. Shang,et al.  3 d transition metal impurities in aluminum : A first-principles study , 2009 .

[14]  Anton Van der Ven,et al.  Nondilute diffusion from first principles: Li diffusion in Li x TiS 2 , 2008 .

[15]  R. Holmestad,et al.  First-principles calculations of impurity diffusion activation energies in Al , 2006 .

[16]  A. Janotti,et al.  Diffusion rates of 3d transition metal solutes in nickel by first-principles calculations , 2005 .

[17]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[18]  K. Burke,et al.  Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .

[19]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[20]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[21]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[22]  J. Kärger Atomic Transport in Solids , 1995 .

[23]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[24]  Hafner,et al.  Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.

[25]  Hafner,et al.  Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.

[26]  A. B. Lidiard,et al.  Atomic Transport in Solids: List of principal symbols , 1993 .

[27]  Peter W Voorhees,et al.  Ostwald Ripening of Two-Phase Mixtures , 1992 .

[28]  A. Claire Solute diffusion in dilute alloys , 1978 .

[29]  J. Christian,et al.  The theory of transformations in metals and alloys , 2003 .

[30]  P. Ghate Screened Interaction Model for Impurity Diffusion in Zinc , 1964 .

[31]  G. Vineyard Frequency factors and isotope effects in solid state rate processes , 1957 .

[32]  A. B. Lidiard,et al.  LIII. Correlation effects in diffusion in crystals , 1956 .