Ab initio energetics for modeling phase stability of the Np-U system

[1]  C. Marianetti,et al.  Response to letter “Electron correlation and relativity of the 5f electrons in the UZr alloy system” , 2016 .

[2]  C. Marianetti,et al.  Reply to “Comment on ‘Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches’ ” , 2016 .

[3]  C. Marianetti,et al.  Applicability of DFT + U to U metal and U-Zr alloy , 2016, 1601.07959.

[4]  P. Turchi,et al.  Comment on "Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches" , 2014 .

[5]  Wei Xiong,et al.  Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods , 2014 .

[6]  Wei Xiong,et al.  Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches , 2013 .

[7]  J. Joubert,et al.  CALPHAD description of the Mo-Re system focused on the sigma phase modeling , 2013 .

[8]  Wei Xiong,et al.  Thermodynamic modeling of the U–Zr system – A revisit , 2013 .

[9]  B. Sadigh,et al.  Electron correlation and relativity of the 5f electrons in the U-Zr alloy system , 2013 .

[10]  B. Meredig,et al.  Method for locating low-energy solutions within DFT+U , 2010 .

[11]  Y. Chang,et al.  First-principles calculation aided thermodynamic modeling of the Mo–Re system , 2010 .

[12]  M. Kurata.  Thermodynamic database on U-Pu-Zr-Np-Am-Fe alloy system I — Re-evaluation of U-Pu-Zr alloy system - , 2010 .

[13]  M. Kurata.  Thermodynamic database on U-Pu-Zr-Np-Am-Fe alloy system II ? Evaluation of Np, Am, and Fe containing systems- , 2010 .

[14]  P. Villars,et al.  U 0.4 Pu 0.6 ) , 2008 .

[15]  Stefano de Gironcoli,et al.  Linear response approach to the calculation of the effective interaction parameters in the LDA + U method , 2004, cond-mat/0405160.

[16]  B. Cheynet,et al.  Progress in the thermodynamic modelling of the O–U–Zr ternary system , 2004 .

[17]  G. Ceder,et al.  The Alloy Theoretic Automated Toolkit: A User Guide , 2002, cond-mat/0212159.

[18]  S. Fries,et al.  Using Re-W σ-phase first-principles results in the Bragg-Williams approximation to calculate finite-temperature thermodynamic properties , 2002 .

[19]  M. Hillert.  The compound energy formalism , 2001 .

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

[21]  C. Humphreys,et al.  Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study , 1998 .

[22]  G. Hofman,et al.  Metallic Fast Reactor Fuels , 2006 .

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

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

[25]  M. H. Mueller,et al.  Structure of ζ‐phase plutonium–uranium , 1996 .

[26]  P. Villars,et al.  Atomic-environment classification of the hexagonal “intermetallic” structure types , 1997 .

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

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

[29]  P. Villars,et al.  Atomic-environment classification of the cubic “intermetallic” structure types , 1992 .

[30]  Ferreira,et al.  Special quasirandom structures. , 1990, Physical review letters.

[31]  Allan,et al.  Solution of Schrödinger's equation for large systems. , 1989, Physical review. B, Condensed matter.

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

[33]  Ernest R. Davidson,et al.  Matrix Eigenvector Methods , 1983 .

[34]  John P. Perdew,et al.  Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works , 1980 .

[35]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[36]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[37]  J. Pearce,et al.  An investigation of the neptunium-uranium equilibrium diagram , 1959 .