Atomistic Simulations of Ceramic Materials Relevant for Nuclear Waste Management: Cases of Monazlte and Pyrochlore

[1]  Hartmann,et al.  Radiation tolerance of complex oxides , 2000, Science.

[2]  C. Trautmann,et al.  Nanoscale manipulation of the properties of solids at high pressure with relativistic heavy ions. , 2009, Nature materials.

[3]  Nigel A. Marks,et al.  Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO2 , 2014 .

[4]  M. Prieto Thermodynamics of Solid Solution-Aqueous Solution Systems , 2009 .

[5]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[6]  Rudy J. M. Konings,et al.  High-temperature calorimetry of (La1−xLnx)PO4 solid solutions , 2007 .

[7]  A. Burggraaf,et al.  Oxygen ion and mixed conductivity in compounds with the fluorite and pyrochlore structure , 1983 .

[8]  Zhaoming Zhang,et al.  Does local disorder occur in the pyrochlore zirconates? , 2012, Inorganic chemistry.

[9]  S. M. Corish,et al.  Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides. , 2007, Nature materials.

[10]  V. Heine,et al.  Scaling of thermodynamic mixing properties in garnet solid solutions , 2001 .

[11]  Julian D. Gale,et al.  GULP: A computer program for the symmetry-adapted simulation of solids , 1997 .

[12]  C. Catlow,et al.  Defects and diffusion in pyrochlore structured oxides , 1998 .

[13]  Piotr M. Kowalski,et al.  Defect formation energies in A2B2O7 pyrochlores , 2015 .

[14]  Fei Gao,et al.  First-principles study of electronic properties of La2Hf2O7 and Gd2Hf2O7 , 2007 .

[15]  W. J. Weber,et al.  Threshold displacement energies and defect formation energies in Y2Ti2O7 , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

[16]  F. Brandt,et al.  Solid–aqueous equilibrium in the BaSO4–RaSO4–H2O system: First-principles calculations and a thermodynamic assessment , 2013 .

[17]  J. Ziegler,et al.  SRIM – The stopping and range of ions in matter (2010) , 2010 .

[18]  Rodney C. Ewing,et al.  Phosphates as Nuclear Waste Forms , 2002 .

[19]  G. Scuseria,et al.  Restoring the density-gradient expansion for exchange in solids and surfaces. , 2007, Physical review letters.

[20]  Piotr M. Kowalski,et al.  Ab initio calculation of excess properties of La1−x(Ln,An)xPO4 solid solutions , 2014 .

[21]  N. Marks,et al.  Systematic calculation of threshold displacement energies: Case study in rutile , 2012 .

[22]  R. Ewing,et al.  Phase stability and pressure dependence of defect formation in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores. , 2008, Physical review letters.

[23]  R. Ewing,et al.  Defect formation energy in pyrochlore: the effect of crystal size , 2014 .

[24]  Pierre D. Glynn,et al.  Solid-solution solubilities and thermodynamics: Sulfates, carbonates and halides , 2000 .

[25]  R. Ewing,et al.  Displacive radiation effects in the monazite- and zircon-structure orthophosphates , 1997 .

[26]  X. Zu,et al.  First-principles calculation of defect formation energies and electronic properties in stannate pyrochlores , 2008 .

[27]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[28]  Robin W. Grimes,et al.  Disorder in Pyrochlore Oxides , 2004 .

[29]  S. Stølen,et al.  Size mismatch effects in oxide solid solutions using Monte Carlo and configurational averaging. , 2005, Physical chemistry chemical physics : PCCP.

[30]  R. Podor,et al.  Crystal chemistry of the monazite structure , 2011 .

[31]  B. Uberuaga,et al.  Simulation of defects and defect processes in fluorite and fluorite related oxides : Implications for radiation tolerance , 2007 .

[32]  R. Ewing,et al.  Long-term storage of spent nuclear fuel. , 2015, Nature materials.

[33]  Marcus Walter,et al.  Excess properties of the (Ln2−2xCaxThx)(PO4)2 (Ln = La, Ce) solid solutions , 2008 .

[34]  Stefano de Gironcoli,et al.  QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

[35]  J. Maguire,et al.  Oxygen migration in A2B2O7 pyrochlores , 2001 .

[36]  G. Lumpkin,et al.  Alpha-decay damage and aqueous durability of actinide host phases in natural systems , 2001 .

[37]  Ariadna Blanca Romero,et al.  Performance of DFT+U method for prediction of structural and thermodynamic parameters of monazite‐type ceramics , 2014, J. Comput. Chem..

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

[39]  Hartmut Schlenz,et al.  Monazite as a suitable actinide waste form , 2013 .

[40]  Yanchun Zhou,et al.  First-principles elastic stiffness of LaPO4 monazite , 2005 .

[41]  R. Hill The Elastic Behaviour of a Crystalline Aggregate , 1952 .