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Philosophical Magazine B Volume 52, 1985 - Issue 3
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Original Articles

The diffusion of ions with multiple valence The oxidation of transition metal alloys

A. M. Stoneham Theoretical Physics Division, AERE Harwell, OX11 0RA, England
&
M. J. L. Sangster Theoretical Physics Division, AERE Harwell, OX11 0RA, England; J. J. Thomson Physics Laboratory, University of Reading, Whiteknights, Reading, England
Pages 717-727 | Received 11 Jan 1985, Accepted 04 Mar 1985, Published online: 27 Sep 2006

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J.L. Gavartin & A.L. Shluger. (2001) An effect of thermal disorder on the electronic structure of MgO. Radiation Effects and Defects in Solids 154:3-4, pages 217-222.
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N.L. Allan & W.C. Mackrodt. (1994) Density functional theory and interionic potentials. Philosophical Magazine B 69:5, pages 871-878.
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J.H. Harding, M.J. L. Sangster, A.M. Stoneham & R.-J. Tarento. (1990) The prediction of correlation factors and motion energies for diffusion of transition metal ions in CoO and NiO. Philosophical Magazine A 62:5, pages 473-486.
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Articles from other publishers (54)

Ting Song, Xiao-Wei Sun, Xiao-Ping Wei, Yu-Hua Ouyang, Chun-Lin Zhang, Peng Guo & Wei Zhao. (2019) High-pressure structure prediction and high-temperature structural stability of periclase. Acta Physica Sinica 68:12, pages 126201.
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Jack Kun-Chieh Chen, Nicholas D. Altieri, Taeseung Kim, Thorsten Lill, Meihua Shen & Jane P. Chang. (2017) Directional etch of magnetic and noble metals. I. Role of surface oxidation states. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 35:5.
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Sun Xiao-Wei, Liu Zi-Jiang, Chen Qi-Feng, Song Ting & Wang Cheng-Wei. (2009) Effect of pressure on the thermal expansion of MgO up to 200 GPa. Chinese Physics B 18:11, pages 5001-5007.
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X.W. Sun, Z.J. Liu, Q.F. Chen, W.L. Quan, Z.G. Chen & Y.H. Li. (2009) Comparative investigations of the thermal expansivity of MgO at high temperature. Materials Research Bulletin 44:8, pages 1729-1733.
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Fei Gao, Haiyan Xiao, Xiaotao Zu, Matthias Posselt & William J. Weber. (2009) Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-Scale Ab Initio Molecular Dynamics Simulations . Physical Review Letters 103:2.
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X.W. Sun, Y.D. Chu, Z.J. Liu, T. Song, P. Guo & Q.F. Chen. (2009) Shell and breathing shell model calculations for isothermal bulk modulus in MgO at high pressures and temperatures. Materials Chemistry and Physics 116:1, pages 34-40.
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T. Song, X.W. Sun, Y.X. Liu, Z.J. Liu, Q.F. Chen & C.W. Wang. (2008) Comparative study of the structural and thermodynamic properties of MgO at high pressures and high temperatures. Journal of Alloys and Compounds 461:1-2, pages 279-284.
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E. Chen, T.-L. Tsai & R. Dieckmann. (2008) Does the valence state of an ion affect its diffusivity? Part I: Oxygen activity dependence of the diffusion of iron in alumina-doped MgO. Solid State Sciences 10:6, pages 735-745.
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Tao Sun, Philip B. Allen, David G. Stahnke, Steven D. Jacobsen & Christopher C. Homes. (2008) Infrared properties of ferropericlase : Experiment and theory . Physical Review B 77:13.
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X.W. Sun, T. Song, Z.J. Liu, Q.F. Chen, X.B. Liu & C.W. Wang. (2007) Comparative investigations of the P–V–T relationship of MgO with shell and breathing shell model molecular dynamics simulations. Physica B: Condensed Matter 399:1, pages 9-16.
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Robert D. Shannon & Reinhard X. Fischer. (2006) Empirical electronic polarizabilities in oxides, hydroxides, oxyfluorides, and oxychlorides. Physical Review B 73:23.
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Andreas Markmann, Jacob L. Gavartin & Alexander L. Shluger. (2006) Chemisorption of HCl to the MgO(001) surface: A DFT study. Physical Chemistry Chemical Physics 8:37, pages 4359.
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V.G. Mazurenko, A.B. Sobolev, A.N. Kislov, K.N. Korzov, V.V. Kulyashov & V.S. Kortov. (2005) Modeling of the lattice dynamics in MgO crystals with point defects in different charge states. Physica B: Condensed Matter 368:1-4, pages 287-296.
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Jacob L Gavartin. (2001) Effects of zero-point phonons and atomic correlations on the electronic properties of crystalline MgO at finite temperatures. Journal of Physics: Condensed Matter 13:48, pages 10873-10887.
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Jacob L. Gavartin & Alexander L. Shluger. (2001) Thermal fluctuations, localization, and self-trapping in a polar crystal: Combined shell-model molecular dynamics and quantum chemical approach. Physical Review B 64:24.
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M.V. Yakushev, A.N. Varaksin, I.N. Ogorodnikov, A.V. Kruzhalov, A.A. Zhivoderov & V.P. Nagirnyi. (2001) Modification of the optical and luminescent properties of beryllium oxide crystals by implantation of Zn and Li ions. Radiation Measurements 33:5, pages 509-513.
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A. N. Kislov, V. G. Mazurenko, V. I. Sokolov & A. N. Varaksin. (1999) Study of the electro-absorption spectrum of a nickel acceptor exciton in a ZnO:Ni crystal based on a calculation of vibrations associated with a Ni+1 impurity. Physics of the Solid State 41:6, pages 897-901.
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D. Wolf, P. Keblinski, S. R. Phillpot & J. Eggebrecht. (1999) Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation. The Journal of Chemical Physics 110:17, pages 8254-8282.
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A. N. Kislov, V. G. Mazurenko & A. N. Varaksin. (1999) A vibronic-structure analysis of optical spectra in ZnO:Ni3+ crystals by localized-vibration simulation. Physics of the Solid State 41:4, pages 556-559.
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M. B. Taylor, C. E. Sims, G. D. Barrera, N. L. Allan & W. C. Mackrodt. (1999) Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures. Physical Review B 59:10, pages 6742-6751.
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A. N. Kislov & V. G. Mazurenko. (1998) Model of the lattice dynamics and study of the vibronic structure of intracenter transitions in ZnO:Ni+2 crystals. Physics of the Solid State 40:12, pages 2009-2012.
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Mark C Wojcik & Kersti Hermansson. (1998) The problem of the detaching shell in the shell model potential for oxides. Chemical Physics Letters 289:1-2, pages 211-218.
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U. Lucia & M. CAUSÀ. (1998) The maximum entropy variation and the calculation of the lattice constant. Il Nuovo Cimento D 20:6, pages 807-810.
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C. E. Sims, G. D. Barrera, N. L. Allan & W. C. Mackrodt. (1998) Thermodynamics and mechanism of the - phase transition in group-I halides and group-II oxides . Physical Review B 57:18, pages 11164-11172.
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Markus Königstein, Furio Corà & C.Richard A. Catlow. (1998) Anab InitioHartree–Fock Study of the Energies of Mixing of MnO–NiO, MgO–MnO, and CaO–MnO Solid Solutions. Journal of Solid State Chemistry 137:2, pages 261-275.
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Rüdiger Dieckmann. (1998) Point defects and transport in non-stoichiometric oxides: Solved and unsolved problems. Journal of Physics and Chemistry of Solids 59:4, pages 507-525.
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Lindunka Vočadlo & Geoffrey D. Price. (1996) The melting of MgO — computer calculations via molecular dynamics. Physics and Chemistry of Minerals 23:1, pages 42-49.
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Jacques Soullard. (1995) Vacancy clustering in manganese oxide. Journal of Physics and Chemistry of Solids 56:1, pages 129-134.
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R Ferneyhough, D Fincham, G D Price & M J Gillan. (1994) The melting of MgO studied by molecular dynamics simulation. Modelling and Simulation in Materials Science and Engineering 2:6, pages 1101-1110.
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M. D. Towler, N. L. Allan, N. M. Harrison, V. R. Saunders, W. C. Mackrodt & E. Aprà. (1994) Ab initio study of MnO and NiO . Physical Review B 50:8, pages 5041-5054.
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D Fincham, W C Mackrodt & P J Mitchell. (1994) MgO at high temperatures and pressures: shell-model lattice dynamics and molecular dynamics. Journal of Physics: Condensed Matter 6:2, pages 393-404.
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Karen D. Heath, William C. Mackrodt, Victor R. Saunders & Mauro Causà. (1994) Calculated enthalpies of mixing of MnO/MgO and NiO/MgO. J. Mater. Chem. 4:6, pages 825-829.
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C Freyria-Fava, F Dovesi, V R Saunders, M Leslie & C Roetti. (1993) Ca and Be substitution in bulk MgO: 'ab initio' Hartree-Fock and ionic model supercell calculations. Journal of Physics: Condensed Matter 5:27, pages 4793-4804.
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N. L. Allan, M. Braithwaite, D. L. Cooper, W. C. Mackrodt & S. C. Wright. (1991) Ionic solids at high pressures and elevated temperatures: MgO (periclase). The Journal of Chemical Physics 95:9, pages 6792-6799.
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Manfred Martin. (1991) Transport and degradation in transition metal oxides in chemical potential gradients. Materials Science Reports 7:1-2, pages 1-86.
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C Massobrio & M Meyer. (1991) Rigid-ion models for NiO and CoO: comparison between experimental and calculated thermal expansion. Journal of Physics: Condensed Matter 3:3, pages 279-284.
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J. Meng, J. M. Vail, A. M. Stoneham & P. Jena. (1990) Charge-state stability of Ni and Cu impurities in MgO. Physical Review B 42:2, pages 1156-1162.
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S.M. Tomlinson, C.R.A. Catlow & J.H. Harding. (1990) Computer modelling of the defect structure of non-stoichiometric binary transition metal oxides. Journal of Physics and Chemistry of Solids 51:6, pages 477-506.
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M.J.L. Sangster & D. Strauch. (1990) Localized modes associated with defects in ionic crystals. Journal of Physics and Chemistry of Solids 51:7, pages 609-639.
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G. C. Allen, J. M. Dyke, S. J. Harris & A. Morris. (1988) A surface study of the oxidation of type 304L stainless steel at 600 K in air. Oxidation of Metals 29:5-6, pages 391-408.
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J H Harding, M J L Sangster & A M Stoneham. (1987) Cation diffusion in alkaline-earth oxides. Journal of Physics C: Solid State Physics 20:32, pages 5281-5292.
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R J Tarento & J H Harding. (1987) Comparison of molecular dynamics and static simulations of an anion vacancy in cobalt oxide. Journal of Physics C: Solid State Physics 20:27, pages L677-L680.
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J. Shanker & M. Kumar. (2006) Ion‐Dependent and Crystal‐Independent Interionic Potentials. physica status solidi (b) 142:2, pages 325-352.
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M. Martin & S. Dorris. (1987) Impurity Diffusion in a Chemical Potential Gradient (II): Iron Tracer Diffusion in Cobalt Oxide in an Oxygen Potential Gradient. Berichte der Bunsengesellschaft für physikalische Chemie 91:8, pages 779-785.
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M J Gillan, J H Harding & R -J Tarento. (1987) Calculation of defect migration rates by molecular dynamics simulation. Journal of Physics C: Solid State Physics 20:16, pages 2331-2346.
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J H Harding. (1986) Quasi-harmonic calculations of the isotope effect in diffusion. Journal of Physics C: Solid State Physics 19:31, pages L731-L734.
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J H Harding & R J Tarento. (1986) The calculation of the Hugoniot in ionic oxides. Journal of Physics C: Solid State Physics 19:16, pages 2847-2852.
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M J L Sangster. (1986) Off-centre displacements of substitutional impurity ions in ionic crystals. Journal of Physics C: Solid State Physics 19:8, pages 1107-1112.
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J. H. Harding & R-J. Tarento. (2011) Calculation of Defect Processes in Cobalt Oxide. MRS Proceedings 60.
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