A first-principles and experimental study of helium diffusion in periclase MgO

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

[2]  Tam Mayeshiba,et al.  High-throughput ab-initio dilute solute diffusion database , 2016, Scientific Data.

[3]  Michael Frankfurter,et al.  Numerical Recipes In C The Art Of Scientific Computing , 2016 .

[4]  R. Averback,et al.  Role of point-defect sinks on irradiation-induced compositional patterning in model binary alloys , 2015 .

[5]  Xiancai Lu,et al.  Helium diffusion in olivine based on first principles calculations , 2015 .

[6]  E. Watson,et al.  Versatile monazite: Resolving geological records and solving challenges in materials science. Diffusion of helium in natural monazite, and preliminary results on He diffusion in synthetic light rare earth phosphates , 2013 .

[7]  R. Averback,et al.  Complex nanoprecipitate structures induced by irradiation in immiscible alloy systems , 2013 .

[8]  M. Szuta,et al.  Diffusion of helium in the perfect uranium and thorium dioxide single crystals , 2013 .

[9]  M. Nastar,et al.  Atomistic modeling of phase transformations: Point-defect concentrations and the time-scale problem , 2012 .

[10]  E. Watson,et al.  Diffusion of helium in olivine at 1 atm and 2.7 GPa , 2012 .

[11]  D. Dobson,et al.  Diffusion of aluminium in MgO from first principles , 2012, Physics and Chemistry of Minerals.

[12]  D. Morgan,et al.  Effects of spin transition on diffusion of Fe2+in ferropericlase in Earth's lower mantle , 2011 .

[13]  E. Watson,et al.  Helium diffusion in rutile and titanite, and consideration of the origin and implications of diffusional anisotropy , 2011 .

[14]  J. Orman,et al.  Influence of the crystal field effect on chemical transport in Earth's mantle: Cr3+ and Ga3+ diffusion in periclase , 2010 .

[15]  E. Watson,et al.  Diffusion of helium in zircon and apatite , 2009 .

[16]  D. Lacks,et al.  Effective radii of noble gas atoms in silicates from first-principles molecular simulation , 2009 .

[17]  N. H. Leeuw,et al.  He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study , 2009 .

[18]  J. Orman,et al.  Aluminum diffusion and Al-vacancy association in periclase , 2009 .

[19]  K. Roselieb,et al.  Diffusivity and solubility of He in garnet: An exploratory study using nuclear reaction analysis , 2006 .

[20]  F. Willaime,et al.  Ab initio study of helium in α-Fe : Dissolution, migration, and clustering with vacancies , 2005 .

[21]  J. Roth,et al.  Differential cross-section of the D(3He, p)4He nuclear reaction and depth profiling of deuterium up to large depths , 2005 .

[22]  D. Gosset,et al.  Determination of the helium thermal diffusion coefficient in britholite using a NRA method: new results , 2005 .

[23]  J. Grob,et al.  Nuclear reaction analysis of helium migration in zirconia , 2003 .

[24]  D. Gosset,et al.  3He thermal diffusion coefficient measurement in crystalline ceramics by μnra depth profiling , 2003 .

[25]  D. Gosset,et al.  Application of nuclear reaction geometry for 3He depth profiling in nuclear ceramics , 2003 .

[26]  J. Grob,et al.  Nuclear reaction analysis of helium diffusion in britholite , 2002 .

[27]  E. Watson,et al.  Kinetics of the reaction MgO + Al2O3 → MgAl2O4 and Al-Mg interdiffusion in spinel at 1200 to 2000°C and 1.0 to 4.0 GPa , 2002 .

[28]  D. Gosset,et al.  Determination of the helium diffusion coefficient in nuclear waste storage ceramics by a nuclear reaction analysis method , 2002 .

[29]  G. Henkelman,et al.  A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .

[30]  Annealing behaviour of defects in helium implanted MgO , 1999 .

[31]  E. R. Engdahl,et al.  Evidence for deep mantle circulation from global tomography , 1997, Nature.

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

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

[34]  M. Kurz,et al.  Experimental measurements of 3He and 4He mobility in olivine and clinopyroxene at magmatic temperatures , 1993 .

[35]  William H. Press,et al.  The Art of Scientific Computing Second Edition , 1998 .

[36]  S. Zinkle,et al.  Lattice location and clustering of helium in ceramic oxides , 1992 .

[37]  G. Wasserburg,et al.  Self-diffusion of magnesium in spinel and in equilibrium melts - Constraints on flash heating of silicates , 1992 .

[38]  Gregory J. Exarhos,et al.  Glycine-nitrate combustion synthesis of oxide ceramic powders , 1990 .

[39]  T. Staudacher,et al.  Rare gas systematics: formation of the atmosphere, evolution and structure of the Earth's mantle , 1987 .

[40]  H. Ryssel.  Ion Implantation , 1986 .

[41]  J. Ziegler.  The stopping and range of ions in solids vol 1 : The stopping and ranges of ions in matter , 2013 .

[42]  Martinelli,et al.  Measurement of cation diffusion in magnesium oxide by determining the Mg 18O buildup produced by an electric field. , 1985, Physical review. B, Condensed matter.

[43]  M Leslie,et al.  The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method , 1985 .

[44]  S. Hart.  He diffusion in olivine , 1984 .

[45]  Flemming Besenbacher,et al.  A note on the 3He + D nuclear-reaction cross section , 1980 .

[46]  D. Dubreuil,et al.  Analysis and depth profiling of deuterium with the D(3He, p)4He reaction by detecting the protons at backward angles☆ , 1979 .

[47]  M.M.R. Williams,et al.  The stopping and ranges of ions in matter , 1978 .

[48]  A. B. Bortz,et al.  A new algorithm for Monte Carlo simulation of Ising spin systems , 1975 .

[49]  P. Pronko,et al.  Depth profiling of He 3 and H 2 in solids using the He 3 ( d , p ) He 4 resonance , 1974 .

[50]  J. Callaway.  Quantum theory of the solid state , 1974 .

[51]  T. Vasilos,et al.  Cation self‐diffusion in single‐crystal MgO , 1973 .

[52]  R. Perkins,et al.  The concentration-dependent diffusion of chromium in nickel oxide , 1973 .

[53]  R. C. Weast.  CRC Handbook of Chemistry and Physics , 1973 .

[54]  R. C. Harding.  Diffusion of Ni and Ba in MgO up to 2600 °C , 1972 .

[55]  B. C. Harding,et al.  Cation self-diffusion in single crystal MgO , 1971 .

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

[57]  G. D. Parfitt,et al.  Diffusion of Radioactive Magnesium in Magnesium Oxide Crystals , 1957 .

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