Invited paper: Reconciling SGTE and ab initio enthalpies of the elements

[1]  Ursula R. Kattner,et al.  Computational Thermodynamics: Recent developments and future potential and prospects , 2014 .

[2]  A. V. D. Walle,et al.  Epicycle method for elasticity limit calculations , 2017, 1701.03389.

[3]  G. Hart Computational materials science: out of the scalar sand box. , 2008, Nature materials.

[4]  A. van de Walle,et al.  The effect of lattice vibrations on substitutional alloy thermodynamics , 2001, cond-mat/0106490.

[5]  Paxton,et al.  High-precision sampling for Brillouin-zone integration in metals. , 1989, Physical review. B, Condensed matter.

[6]  Kristin A. Persson,et al.  Lattice instabilities in metallic elements , 2012 .

[7]  Herzig,et al.  Phonon dispersion of the bcc phase of group-IV metals. III. bcc hafnium. , 1991, Physical review. B, Condensed matter.

[8]  A. V. D. Walle,et al.  Methods for First-Principles Alloy Thermodynamics , 2013 .

[9]  G. Grimvall,et al.  Reconciling ab initio and semiempirical approaches to lattice stabilities , 1998 .

[10]  Gunnar Eriksson,et al.  FactSage thermochemical software and databases - recent developments , 2009 .

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

[12]  A. Dinsdale SGTE data for pure elements , 1991 .

[13]  Gus L. W. Hart,et al.  Evolutionary approach for determining first-principles hamiltonians , 2005, Nature materials.

[14]  A. van de Walle,et al.  The free energy of mechanically unstable phases , 2015, Nature Communications.

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

[16]  Watson,et al.  Local stability of nonequilibrium phases. , 1994, Physical review letters.

[17]  A. van de Walle,et al.  The Alloy Theoretic Automated Toolkit: A User Guide , 2002 .

[18]  Jan-Olof Andersson,et al.  The Thermo-Calc databank system☆ , 1985 .

[19]  V. Ozoliņš,et al.  PHONON INSTABILITIES IN FCC AND BCC TUNGSTEN , 1997 .

[20]  Grimvall,et al.  Phase stabilities in the Pt-W system: Thermodynamic and electronic-structure calculations. , 1995, 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]  A. V. D. Walle,et al.  A complete representation of structure-property relationships in crystals. , 2008 .

[23]  Blöchl,et al.  Improved tetrahedron method for Brillouin-zone integrations. , 1994, Physical review. B, Condensed matter.

[24]  Ursula R. Kattner,et al.  File and data repositories for Next Generation CALPHAD , 2014 .

[25]  Axel van de Walle,et al.  Software tools for high-throughput CALPHAD from first-principles data , 2017 .

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

[27]  A. Dinsdale,et al.  Metastable lattice stabilities for the elements , 1988 .

[28]  Axel van de Walle,et al.  Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit , 2009, 0906.1608.

[29]  Zi-kui Liu First-Principles Calculations and CALPHAD Modeling of Thermodynamics , 2009 .

[30]  V. Ozoliņš,et al.  First-principles calculations of free energies of unstable phases: the case of fcc W. , 2009, Physical review letters.

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

[32]  F. Ducastelle,et al.  Generalized cluster description of multicomponent systems , 1984 .

[33]  S. Kadkhodaei,et al.  Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium , 2017, 1702.00911.

[34]  A. van de Walle,et al.  Automating First-Principles Phase Diagram Calculations , 2002 .