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Results: 1-17 |
Results: 17
Ab initio calculation of phase diagrams of oxides
Authors: Lavrentiev, MY Allan, NL Barrera, GD Purton, JA
Citation: My. Lavrentiev et al., Ab initio calculation of phase diagrams of oxides, J PHYS CH B, 105(17), 2001, pp. 3594-3599
Ab initio calculation of phase diagrams of ceramics and minerals
Authors: Allan, NL Barrera, GD Lavrentiev, MY Todorov, IT Purton, JA
Citation: Nl. Allan et al., Ab initio calculation of phase diagrams of ceramics and minerals, J MAT CHEM, 11(1), 2001, pp. 63-68
Evaluation of thermodynamic properties of solids by quasiharmonic lattice dynamics
Authors: Allan, NL Barrera, GD Barron, THK Taylor, MB
Citation: Nl. Allan et al., Evaluation of thermodynamic properties of solids by quasiharmonic lattice dynamics, INT J THERM, 22(2), 2001, pp. 535-546
Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics - art. no. 094203
Authors: Allan, NL Barrera, GD Fracchia, RM Lavrentiev, MY Taylor, MB Todorov, IT Purton, JA
Citation: Nl. Allan et al., Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics - art. no. 094203, PHYS REV B, 6309(9), 2001, pp. 4203
Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies
Authors: Allan, NL Barrera, GD Purton, JA Sims, CE Taylor, MB
Citation: Nl. Allan et al., Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies, PHYS CHEM P, 2(6), 2000, pp. 1099-1111
Computer simulation of water molecules at kaolinite and silica surfaces
Authors: Warne, MR Allan, NL Cosgrove, T
Citation: Mr. Warne et al., Computer simulation of water molecules at kaolinite and silica surfaces, PHYS CHEM P, 2(16), 2000, pp. 3663-3668
Simple refinements of Brillouin zone integration
Authors: Bruno, JAO Allan, NL Barron, THK
Citation: Jao. Bruno et al., Simple refinements of Brillouin zone integration, J PHYS-COND, 12(5), 2000, pp. 549-558
Configurational lattice dynamics and hybrid Monte Carlo approaches to thermodynamic properties of solid solutions
Authors: Allan, NL Barrera, GD Fracchia, RM Pongsai, BK Purton, JA
Citation: Nl. Allan et al., Configurational lattice dynamics and hybrid Monte Carlo approaches to thermodynamic properties of solid solutions, J MOL ST-TH, 506, 2000, pp. 45-53
Sputtering of grains in C-type shocks
Authors: May, PW des Forets, GP Flower, DR Field, D Allan, NL Purton, JA
Citation: Pw. May et al., Sputtering of grains in C-type shocks, M NOT R AST, 318(3), 2000, pp. 809-816
Atomistic simulation of trace element incorporation into garnets - comparison with experimental garnet-melt partitioning data
Authors: van Westrenen, W Allan, NL Blundy, JD Purton, JA Wood, BJ
Citation: W. Van Westrenen et al., Atomistic simulation of trace element incorporation into garnets - comparison with experimental garnet-melt partitioning data, GEOCH COS A, 64(9), 2000, pp. 1629-1639
Computer simulation of high-temperature, forsterite-melt partitioning
Authors: Purton, JA Blundy, JD Allan, NL
Citation: Ja. Purton et al., Computer simulation of high-temperature, forsterite-melt partitioning, AM MINERAL, 85(7-8), 2000, pp. 1087-1091
Phase transitions in disordered solids via hybrid Monte Carlo: the orthorhombic to cubic phase transition in (Mg,Mn)SiO3 perovskite
Authors: Purton, JA Allan, NL Blundy, JD
Citation: Ja. Purton et al., Phase transitions in disordered solids via hybrid Monte Carlo: the orthorhombic to cubic phase transition in (Mg,Mn)SiO3 perovskite, CHEM COMMUN, (8), 1999, pp. 707-708
A study of the electronic, magnetic, structural and dynamic properties of low-dimensional NiO on MgO(100) surfaces
Authors: Mackrodt, WC Noguera, C Allan, NL
Citation: Wc. Mackrodt et al., A study of the electronic, magnetic, structural and dynamic properties of low-dimensional NiO on MgO(100) surfaces, FARADAY DIS, (114), 1999, pp. 105-127
Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations
Authors: Fracchia, RM Purton, JA Allan, NL Barron, THK Barrera, GD Blundy, JD
Citation: Rm. Fracchia et al., Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations, RADIAT EFF, 151(1-4), 1999, pp. 197-202
Change in the bulk modulus at the B1-B2 phase transition
Authors: Sims, CE Allan, NL Barron, THK
Citation: Ce. Sims et al., Change in the bulk modulus at the B1-B2 phase transition, PHYS REV B, 60(5), 1999, pp. 2968-2971
Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
Authors: Taylor, MB Sims, CE Barrera, GD Allan, NL Mackrodt, WC
Citation: Mb. Taylor et al., Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures, PHYS REV B, 59(10), 1999, pp. 6742-6751
Quasiharmonic free energy and derivatives for three-body interactions
Authors: Taylor, MB Allan, NL Bruno, JAO Barrera, GD
Citation: Mb. Taylor et al., Quasiharmonic free energy and derivatives for three-body interactions, PHYS REV B, 59(1), 1999, pp. 353-363
Risultati: 1-17 |