Philosophical Magazine B, Volume 73, Issue 1 (1996)

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Philosophical Magazine B, Volume 73, Issue 1 (1996)

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Miscellany

Interatomic potentials
R. W. Grimes, A. H. Harker & A. B. Lidiard
Page: 1
Published online: 27 Sep 2006
CitationforInteratomic potentials | PDF (86.1 KB)
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Original Articles

Article
Empirical potential derivation for ionic materials
J. D. Gale
Pages: 3-19
Published online: 27 Sep 2006
AbstractforEmpirical potential derivation for ionic materials | References | PDF (1.1 MB)
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Article
Potential models for multicomponent oxides: Hexa-aluminates
Jae-Gwan Park & A. N. Cormack
Pages: 21-31
Published online: 27 Sep 2006
AbstractforPotential models for multicomponent oxides: Hexa-aluminates | References | PDF (701.9 KB)
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Article
Potentials for B-metal compounds: The stannates ASnO3 (A = Ca, Sr or Ba) and SnO2
Robert I. Hines, Neil L. Allan & Wendy R. Flavell
Pages: 33-39
Published online: 27 Sep 2006
AbstractforPotentials for B-metal compounds: The stannates ASnO3 (A = Ca, Sr or Ba) and SnO2 | References | PDF (397.9 KB)
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Article
Atomistic potentials for MgSiO3 with the orthorhombic perovskite structure
J. A. Sxuart & G. D. Price
Pages: 41-48
Published online: 27 Sep 2006
AbstractforAtomistic potentials for MgSiO3 with the orthorhombic perovskite structure | References | PDF (485.8 KB)
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Article
Atomistic simulation of hydroxide ions in inorganic solids
P. S. Baram & S. C. Parker
Pages: 49-58
Published online: 27 Sep 2006
AbstractforAtomistic simulation of hydroxide ions in inorganic solids | References | PDF (608.7 KB)
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Article
Monte Carlo simulations of the first-order phase transition in vanadium dioxide
Ben Slater & Michael G. B. Drew
Pages: 59-69
Published online: 27 Sep 2006
AbstractforMonte Carlo simulations of the first-order phase transition in vanadium dioxide | References | PDF (597.6 KB)
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Article
Tight-binding parameters for silicon-boron interactions with application to boron-defect pairs in crystalline silicon
Paul B. Rasband, Andrew P. Horsfield & Paulette Clancy
Pages: 71-84
Published online: 27 Sep 2006
AbstractforTight-binding parameters for silicon-boron interactions with application to boron-defect pairs in crystalline silicon | References | PDF (795.6 KB)
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Article
Bond order potentials for the atomistic simulation of covalent systems
A. Horsfield
Pages: 85-93
Published online: 27 Sep 2006
AbstractforBond order potentials for the atomistic simulation of covalent systems | References | PDF (409.3 KB)
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Article
Anisotropic atom-atom potentials
Sarah L. Price
Pages: 95-106
Published online: 27 Sep 2006
AbstractforAnisotropic atom-atom potentials | References | PDF (893.9 KB)
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Article
Significance of higher-order many-body interaction energy terms in water clusters and bulk water
Sotiris S. Xantheas
Pages: 107-115
Published online: 27 Sep 2006
AbstractforSignificance of higher-order many-body interaction energy terms in water clusters and bulk water | References | PDF (526.4 KB)
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Article
Deriving intermolecular potentials for predicting the crystal structures of polar molecules
David S. Coombes
Pages: 117-125
Published online: 27 Sep 2006
AbstractforDeriving intermolecular potentials for predicting the crystal structures of polar molecules | References | PDF (496.7 KB)
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Article
Gradient-based fitting of empirical potentials in the presence of a distributed-multipole electrostatic model
D. J. Willock
Pages: 127-138
Published online: 27 Sep 2006
AbstractforGradient-based fitting of empirical potentials in the presence of a distributed-multipole electrostatic model | References | PDF (768.3 KB)
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Article
Polarization effects on amino-acid and peptide conformations
D. A. Mac Dónaill & D. A. Morton-blake
Pages: 139-146
Published online: 27 Sep 2006
AbstractforPolarization effects on amino-acid and peptide conformations | References | PDF (465.7 KB)
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Article
Potential fitting to molecular ionic materials
G. B. Telfert, P. J. Wilde, R. A. Jackson, P. Meenan & K. J. Roberts
Pages: 147-152
Published online: 27 Sep 2006
AbstractforPotential fitting to molecular ionic materials | References | PDF (261.2 KB)
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Article
Extracting and validating force fields for disordered polymeric materials from neutron scattering data
Barbara Rosi-schwartz & Geoffrey R. Mitchell
Pages: 153-161
Published online: 27 Sep 2006
AbstractforExtracting and validating force fields for disordered polymeric materials from neutron scattering data | References | PDF (530.5 KB)
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Article
Towards a general strategy for global interatomic potentials for elemental solids, surfaces and clusters
J. N. Murrell
Pages: 163-174
Published online: 27 Sep 2006
AbstractforTowards a general strategy for global interatomic potentials for elemental solids, surfaces and clusters | References | PDF (772.1 KB)
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Article
A modern valence bond approach for interatomic potentials
David L. Cooper, Thorstein Thorsteinsson, Mario Raimondi & Joseph Gerratt
Pages: 175-189
Published online: 27 Sep 2006
AbstractforA modern valence bond approach for interatomic potentials | References | PDF (894.8 KB)
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Article
Ab initio databases for fitting and testing interatomic potentials
M. C. Payne, I. J. Robertson, D. Thomson & V. Heine
Pages: 191-199
Published online: 27 Sep 2006
AbstractforAb initio databases for fitting and testing interatomic potentials | References | PDF (653.9 KB)
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