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Cousins SK, Brown RM: Cellulose I microfibdl Assembly: Computational Molecular Mechanics Energy Analysis Favours Bonding by Van Der Weals Forces as the Initial Step in Crystallization. Polymer 1995, 36:3885-3888.

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Liu XY, Bennema P: Theoretical Consideration of the Growth Morphology of Crystals. Phys Rev B 1996, 53:2314-2325.

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Macchi A: Improved Formulation of the Effective-potential Monte Carlo Method, Phys Ray B 1996, 53:11307-11308.

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Narayan KL, Kelfon KF, Ray CS: Effect of Pt Doping on Nucleation and Crystellizatlon in U20 Center Dot 2810(2) Glass: Experimental Measurements and Computer Modeling. J Non-Cryst Solids 1996, 195:148-157.

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Nicholas JB, Haw JF, Beck LW, Krawietz TR, Ferguson DB: Density Functional Theoretical and NMR Study of Hammatt Bases in Acidic Zeolites. J Am Chem Soc 1995, 117:12380-12351.

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Pastor GM, Hirsch R, Muhlschlegel B: Magnetism and Structure of Small Clusters: an Exact Treatment

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Podojil GM, Farmer BL, Adams WW: Molecular Dynamics Simulations of Sitoxane-based Side Chain Uquid Crystalline Polymers. Polymer 1996, 37:1825-1832.

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Puszlai L Gereben O: Reverse Monte Carlo Approach to the Structure of Amorphous Semiconductors. J Non-Cryst Sofids 1995, 193:640-643.

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Rosischwertz B, Mitchell GR: Extracting Force Fields for Disordered Polymeric Materials from Neutron Scattering Data. Polymer 1996, 37:1857-1870.

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904 Modelling and simulation of solids Bulk dynamic properties and phase transitions

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Wschter RM, Branchaud BP: Molecular Modeling Studies on Oxidation of Hexopyranoses by Galactose Oxidase. an Active Site Topology Apparently Designed to Catalyze Radical Reactions, Either Concerted or Stepwise. JArn Chern Soc 1996, 118:2782-2789.

Waiters JK, Newport R J: Reverse Monte Carlo Modeling of Amorphous Germanium. Phys Rev B 1996, 53:2405-2410.

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Wang YR, Boercker DB: Effective Interatomic Potential for Body-centered Cubic Metals. J Appl Phys 1995, 78:122-126,

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Widany J, Frauenheim T, Kohler T, Sternber 9 M, Porezag D, lungnickel G, Seifert G: Density-functional-based Construction of Transferable Nonorthogonal Tight-binding Potentials for B, N, BN, BH, and NH. Phys Rev B 1996, 53:4443-4452.

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Wu C J, Yang LH, Klepeis JE, Mailhiot C: Ab Initio Pseudopotential Calculations of the Atomic and Electronic Structure of the Ta (100) and (1 t 0) Surfaces. Phys Rev B 1995, 52:11794-11792.

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Zhu TH, Pan W, Yang w r : Structure of Solid-state Systems from Embedded-cluster Calculations: a divide-and-conquer Approach. Phys Rev B 1996, 53:12713-12724.

Zypman F, Ferrante J: Tight-binding Surface Correction to the Embedded-atom Method Embedding Function. J Phys Condens Matter 1995, 7:9433-9438.

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Belov AY, Kirchner HOK: Higher Order Weight Functions in Fracture Mechanics of Inhomogeneous Anisotropic Solids. Phil Mag A 1995, 72:1471-1484.

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Bergerhoff B, Freire F, Lifim DF, Lois S, Wetterich C: Phase Diagram of Superconductors from Nonperturbative Flow Equations. Phys Rev B 1996, 53:5734-5757.

Boettger JC, Trickey SB: High-precision Calculation of the Equation of State and Crystallographic Phase Stability for Aluminum. Phys Rev B 1996, 53:3007-3012.

Butler BD, Hanley HJM, Hansen D, Evans D J: Aggregation of a Quenched Lennard-Jones System Under Shear. Phys Rev B 1996, 53:2450-2459.

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Chen HH, Lee F, Kao YM: Variational Analyses of Series Expansions of the Ports Model. Phys Rev B 1996, 52:39-41.

Cheng MC, Chennupatl R, Wen Y: Solution of the Multivalley Boltzmann Transport Equations in Si and GaAs Based on the Time Scales of Hydrodynamic Equations. J App/Phys 1996, 78:4490-4604.

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Cormier G, Peres T, Capobianco JA: Molecular Dynamics Simulation of the Structure of Undoped and Yb3+-doped Lead Silicate Glass. J Non-Cryst Solids 1996, 195:125-137

Day JT, Mullen JG, Shukia RC: Anharmonic Contribution to the Debye-Waller Factor for Copper, Silver, and Lead. Phys Rev B 1995, 52:166-1 ?6,

Delaye JM, Ghaleb D: Molecular Dynamics Simulation of SiO2+B203+Na20+ZrO2 Glass. J Non-Cryst Solids 1996, 195:239-248.

Deng HF, Bacon D J: Molecular-dynsmlcs Study of Displacement Cascades in Cu-Au Solid Solutions. Phys Rev B 1996, 53:11376-11387.

Dey B: Unstable Pedodic Orbits and Characterization of the Spatial Chaos in e Nonlinear Monetomic Chain at the T=0 First-order Phase-transition Point. Phys Rev B 1995, 52:220-224.

Feldman JL, Singh DJ: Lattice Dynamics of Skutterudites: First-principles and Model Calculations for CoSb3. Phys Rev B 1996, 53:6273-6282.

Fernandezperea R, Berrnejo FJ, Enciso E: Molecular Dynamics on a Realistic Model for a Strong Glass. Phys Rev B 1996, 53:6215-6224.

Frontera C, Vires E, Castan "i", Planes A: Monte Carlo Simulation of Interface Alloying. Phys Rev B 1995, 51:11369-11375.

Garbulsky GO, Ceder G: Contribution of the Vibrational Free Energy to Phase Stability in Substitutional Alloys: Methods and Trends. Phys Rev B 1996, 53:8993-9001.

Gu YM, Bylander DM, Kleinman L: Melting Temperature of Na from Linear-response-theory Molecular Dynamics. Phys Rev B 1995, 51:15703-15710.

Gusarov AI, Volchek AO: Temperature Dependence of Parameters of the Hierarchically Constrained Dynamic Model for Dielectric Relaxation in Salol. J Non-Cryst Solids 1996, 195:165-169.

Han J, Boyd RH: Molecular Packing and Small-penetrant Diffusion in Polystyrene: a Molecular Dynamics Simulation Study. Polymer 1996, 37:1797-1804.

Haroponiatowski E, Escamillareyes JL, Wanser KH: Anharmonic Calculations of the Optical-phonon Lifetime for Crystals with the Diamond Structure. Phys Rev B 1996, 53:12121-12126.

Hasrny A, Jull;en R: Sol-gel Process Simulation by Cluster-cluster Aggregation. J Non-Cryst Solids 1995, 186:342-346,

Hsueh HC, Maclean JR, Guo GY, Lee MH, Clark S J, Ackland G J, Crain J: Pressure-induced Polymorphism in CuCI: an Ab Initio Study. Phys Rev B 1995, 51:12216-12222.

Hu JC, Deal MD, Plummet JD: Modeling the Diffusion of Grown-in be in Molecular Beam Epitaxy GaAs. J Appl Phys 1995, 78:1595-1605.

Hu JC, Deal MD, Plummet JD: Modeling the Diffusion of Implanted be in GaAs. J Appl Phys 1995, 78:1606-1613,

Hubner R, Graham R: Landau-Zener Transitions end Dissipation in e Mesoscopic Ring. Phys Rev B 1996, 53:4870-4885.

Jsin SC, Harker AH, Atkinson A, Pinard; K: Edge-induced Stress and Strain in Stdpe Films and Substrates: a two-dimensional Finite Element Calculation. J Appl Phys 1995, 78:1630-163?:

Jullien R, Olivitran N, Hasmy A, Woignier T, Phalippou J, Bourret D, Sempere R: Scaling Theory and Numerical Simulations of Aerogel Sintedng. J Non-Cryst Solids 1995, 188: I - 10.

Kmwel H, Fdtsche L Reined T: C.Idculation of Nonlinear Effective Elastic Constants of Polyerystalfine Materials. J AppI Phys 1996, 79:3963-3966,

Konoplev V, Grasrnarti A: Molecular Dynamics Simulation of Low-energy Collision Cascades and Atomic Mixing in Silicon. Phil Meg A 1995, 71:1265-1279,

Lahoz F,, Alonso PJ, Alcala R, Pawfik T, Spaeth JM: Mn2+ as a Probe in RbCaF3: Local Order Parameter of the Structural Phase Transition Measured by ENDOR. J Phys Condens Matter 1995, 7:8637-8645.

Langel W, Fieger HW, Knozinger E, Schuller W: Mixed Carbon Dioxide-krypton Solids: a New Diluted Quadrupole System. Bef Bunsen Ges Phys Chern Chern Phys 1995, 99:940-950,

Lebacq O, Pasturel A, Manh DN, Finel A, Caudron R, Barrachin M: Ab Initio Analysis of Structural Stability in the Compound Ni3V. Phys Rev B 1996, 53:6203-6208.

Lesar R, Rickman JM: Finite-temperature Properties of Mat~i'ials from Analytical Statistical Mechanics. Phil Meg B 1996, 73:627-639.

Likos CN, Nemeth ZT, Lowen H: Density-functional Theory of Solid-to-solid Isostructural Transitions - Rely. J Phys Condens Matter 1995, 7:8215-8217.

Ma DP, Liu YY, Wang DO, Chen JR: Theoretical Calculations of Pressure-induced Shifts of the Entire Energy Spectrum of Ruby. J Phys Condens Matter 1995, 7:4883-4893.

Magana LF, Vazquez G J: Ab Initio Calculation of the Elastic Constants of Magnesium [Letter]. J Phys Condens Matter 1995, 7:L393-L396.

Moe NE, Ediger MD: Molecular Dynamics Computer Simulation of Local Dynamics in Polyisoprene Melts. Polymer t 996, 37:1787-1 ?95.

Nemeth ZT, Likos CN: Solid to Solid Isostructural Transitions: the case of Attractive Yukawe Potentials [Letter]. J Phys Condens Matter 1995, 7:L53?-L543.

Nicolsides D, Lisyansky AA: Phase Transitions in Disordered Systems: Exactly Solvable Model. J Appl Phys 1996, 79:5091-6093,

Okuno M, Kawamura K: Molecular Dynamics Calculations for Mg3AI2Si3012 (pyrope) and Ce3AI2Si3012 (grossular) Glass Structures. J Non-Cryst Sohds 1995, 191:249-259.

Olivitran N, JuHien R: Numerical Simulations of Aerogel Sintering. Phys Rev B 1995, 52:258-267.

Pedersen OB: A Static-dynamic Model for the Process of Cyclic Saturation in Fatigue of Metals. Phil Meg A 1996, 73:829-858.

Pickholz M, Garnba Z: Lennard-Jones Potential Model for the Condensed Phases of C-70. Phys Rev B 1996, 53:2159-2162.

Pohl PI, Faulon JL, Smith DM: Molecular Dynamics Computer Simulations of Silica Aerogels. J Non-Cryst Solids 1995, 186:349-356,

Prakash O, Bichebois P, Brechet Y, Louchet F, Embury JO: A Note on the Deformation Behaviour of Two-dimensional Model Cellular Structures. Phil Meg A 1996, 73:739-751.

Model l ing and simulat ion of solids Defects in solids 905

Rascon C, Navascues G, Mederos L: Density-functional Theory of Solid-to-solid Isosfructural Transitions - Comment. J Phys Condens Matter 1995, 7:8211-8213.

Rignenese GM, Michenaud JP, Gonze X: Ab Initio Study of the Volume Dependence of Dynamical and Thermodynamicsl Properties of Silicon. Phys Rev B 1996, 53:4488-4497.

Sakaguchi S: Evaluation of the Critical Cooling Rate in Glass-forming Materials Based on Viscosity. J Non-Cryst Solids 1995, 185:268-273.

Seiaun S, Rousseau M: Determination of the Ruorine-fluorine Potential in Fluoroperovskites and Prediction of Phonon Dispersion Cuqves. Phys Ray B 1995, 51:15867-15872.

Samthein J, Schwsrz K, Blochl PE: Ab Initio Molecular-dynamics Study of Diffusion end Defects in Solid U3N. Phys Rev B 1996, 53:9084-9091.

Schober HR, Oligschleger C: Low-frequency Vibrations in a Model Glass. Phys Ray B 1996, 53:11469-11480.

Schweika W, Landau DP, Binder K: Surface-induced Ordering and Disorderin9 in Fece-csntared-cubic Alloys: a Monte Carlo Study. Phys Rev B 1996, 53:6937-8955.

Seltert K, Hsfner J, Furthmuller J, Krasse G: The Influence of Generalized Gradient Corrections to the LDA on Predictions of Structural Phase Stability - the Pelarls Distortion in as and Sb. J Phye Condens Matter 1995, 7:3683-3692.

Senapsti U, Varshneys AK: Confi9urationsi Arrangements In Chalco9enide Glasses: a New Perspective on Phillips' Constraint Theory. J Non-Cryst Solids 1996, 185:289-296.

Seong H, Lewis LI: Tight-binding Molecular-dynamics Study of Density-optimized Amorphous G~I~s. Phys Rev B t 996, 53:4408-4414.

Shilkrot LE, Srolovltz O J: Elastic Held of a Surface Step: Aternlstic Simulations and Anlsotreplc Elastic Theory. Phys Rev B 1996, 53:1 t 120-1 t 127.

Bilvermsn A, Zun9er A, Kallsh R, Adler J: Effects of Conti9uretionel, Positional and Vibrational De9rees of Freedom on in Alloy Phase Dla9ram: a Monte Carlo Study of Gal-xlnxP (vol 7, Pg 1167, 1995). J Phys Condens Matter 1995, 7:54t 7-5418.

Sliwko VL, Mohn P, Schwarz K, Blahs P: The Fcc-bcc Structural Transition. 1. A Band Theoretical Study for U, K, Rb, Ca, Sr, and the Transition Metals Ti end V. J Phys Condens Matter 1996, 8:799-815.

Sluiter MHF, Watanabe Y, Delonteine D, Kawazoe Y: Firat-prindples Calculation of the Pressure Dependence of Phase Equllibda in the Al-U System. Phys Rev B 1996, 53:6137-6151.

Smith W, Greaves GN, Gillan M J: The Structure and Dynamics of Sodium Disilicate Glass by Molecular Dynamics Simulation. J Non-Cryst Solids 1995, 193:267-271.

Sodedind P, Eriksson O, Johansson B, Wills JM: Theoretical Investigation of the High-prassura Crystal Structures of Ce and Th. Phys Rev B 1995, 52:13169-13176.

Spaczer M, Cero A, Victoria M: Evidence of Amorphlzation in Molecular-dynamlcs Simulations on Irradiated Intermetalltc NiAl. Phys Rev B 1995, 52:7171-7178.

Tskahashi M, Yamamoto R, Kanno R, Kawamoto Y: Molecular Dynamics Simulation of 1="3+-doped Chlorofluorozirconate Glasses. J Phys Condens Matter 1995, 7:4583-4592.

Tichy L. Ticha H: Covalent Bond Approach to the Glass*transition Temperature of Chalco9enide Glasses. J Non-Cryst Solids 1995, 189:141-146.

Trochidis A, Polyzos B: Acoustic Emission During Plastic Deformation of Crystals: a Lattice-dynamics Approach. J Appl Phys 1995, 78:170-;175.

Trohalski S: Molecular Dynamics Simulation of a Singta-componant Molecular Composite: Poly(p-phenylene Benzobisfhlszole)/meta-poly(aryl Ether Ketone) Block Copolymer. Polymer t 996, 37:1841-1845,

Tsujimichi K, Kubo M, Vetrivel R, Miyamoto A: Crystal Structure and Dynamics of 12-heteropoly Compounds as Investigated by Molecular Dynamics. J Ceta11995, 157:569-675.

Uzelac K, Humy A, Jullien R: Numedcal Study of Phase Transitions Inside the Pores of Aerogels. J Non-Cryst Solids 1995, 185:365-371.

Vedishcheva NM, Shakhmatkln BA, Shullz MM, Wright AC: The Thermodynamic Modelling of Glass Properties: a practical Proposition? J Non-Ctyst Solids 1996, 195:239-243.

Vessel B, Wright AC, Harmon AC: Alkali Silicate Glasses: Interpreting Neutron Diffraction Results Using the Molecular Dynamics Simulation Technique. J Non-Cryst Solids 1996, t 96:233-238,

Vives E, Castan T, Lindgerd PA: Degenerate Blume-Emery-Griffiths Model for the Martensibc Transformation. Phys Rev B 1996, 53:8915-8921,

Vonboehm J, Nieminen RM: Moleculsr-dynamics Study of Partial Ed9e Dislocations in Copper and Gold: Interactions, Structures, and Serf-diffusion. Phys Ray B 1996, 53:8956-8966.

Wang J, Wolf D, Phillpot SR, Gieiter H: Computer Simulation of the Structure and Thermo-elastic Properties of a Model Hanocrysfelline Material. Phil Meg A 1996, 73:517-555.

Weigei S J, Gabriel JC, Puebla EG, Bravo AM, Henson N J, Bull LM, Cheetham/~K: Structure-directing Effects in Zeolite Synthesis: a Single-crystal X-ray Diffraction, Si-29 MAS NMR, and Computational Study of the Competitive Formation of Siliceous Ferrierite and Dodecasil-3C (ZSM-39). J Am Chem Soc 1996, 118:2427-2435.

Yamamoto M, Chan CT, Ho KM, Kurahashi M, N~to S: firat-principles Calculation of the Longitudinal Phonon in the Surface-normal Direction of a Zirconium(0001) Slab: Localization Mode at the Subsurface. Phys Ray B 1996, 53:13772-13776.

Zeng SQ, Hunt A, Greif R: Theoretical Modeling of Carbon Content to Minimize Heat Transfer in Silica Aerogel. J Non-Cryst Solids 1996, 185:271-277.

Zhang SI~ I~sch A, Dheurie FM: Oxidation of Refractory Intermetellic Compounds: Kinetics and Thermodynamics. Phil Msg A 1996, 73:709-722.

Zubov VI, Tretiakov NP, Sanchez JF, Caparica AA: Thermodynamic Properties of the C-6O Fullarite at High Temperatures: Calculations Taking Into Account the Intramoleculsr Degrees of Freedom and Stron9 Anharmonlolty of the Lattice Vibrations. Phys Rev B 1996, 53:12080-12085.

Defects in solids

Adams TR, Roberson MA. Lichti RL: Hydrogen Defect States in Gallium Araenide: Ab Initio Calculations. Phil Meg B 1995, 72:183-192.

Alshits VI, Kirchner HOK: Elasticity of Muitilayers. 1. Basic Equations and Solutions. Phil Meg A 1995, 72:1431-1444.

Alshits Vl, Kirchner HOK: Elasticity of Murfilayera. 1. Basic Equations and Solutions. Phil Meg A t 995, 72:1431-1444.

/~ntoncik E: Atomlstlc Models of Vacancy-mediated Diffusion in Silicon. J Appl Phys 1996, 79:7407-7408.

Bsbkevich AY, Fray F: Segregations in Disordered Close-packed Structures and Related Diffuse Scattering in Cobalt and Cobalt Alloys. 1. Model Intensity Calculations and General Effects. Phil Meg A 1996, 72:1331-1340.

Baetzold RC: Computation of the Energefics of Surface Vacancy and Interstitial Generation in Silver Halide. Phys Ray B 1995, 52:11424-11431.

BIdankin AS: Elastic Behavior of Meterials with Munlfraofel Structures. Phys Ray B 1996, 53:5436-5443.

Belov AY, Kirchner HOK: Higher Order Weight FurlcUons in Fracture Mechanics of Inhomoganeous Anlsotroplc Solids. Phil Meg A 1996, 72:1471-1484.

Belov AY, Kirchner HOK: Higher Order Weight Functions in Fracture Mechanics of Inhomogeneous Anisotroplc Solids. Phil Meg A 1995, 72:1471-1464.

Bonnet R, Loubrsdou M: Atomic Positions Around Misfit Dislocations on a Planar Heterointerface. Phys Rev B 1994, 49:14397-14402.

Borodin VA: A Model of Defects in Metallic Glasses. J Non-Cryst Solids 1995, 193:599-602.

Brown R, Esser B: Kinetic Networks and Order Statistics for Hopping in Disordered Systems. Phil Meg B 1995, 72:125-148,

Bulatov W, Yip S, Argon AS: Atomic Modes of Dislocation Mobility in Silicon. Phil Mag A 1995, 72:453-496.

Burdett JK, Mitchell JF: Nonsfoichiometry in Early Transition Metal Compounds with the Rockslst Structure. Prog Sol Star Chem 1995, 23:131-.170.

Calderone A, Lazzaroni R, Bredas JL: Theoretical Studies of the Aluminium/emeraldina Interface. Phys Rev B 1994, 49:14418-t 4426,

Chung MY, "ring TCT: Line Force, Charge and Dislocation in Angularly Inhomogeneous Anlsotropic Piezoelectric Wedges and Spaces. Phil Meg A 1995, 71:1335-1343.

Clelan I, Dunham ST: A Reduced Moment-based Model for Precipitation Kinetics and Application to Dopant Activation in Silicon. J Appl Phys 1995, 78:7327-7333.

Cormier G, Pares T, Cepobienco JA: Molecular Dynamics Simulation of the Structure of Undoped and

Yb3+-doped Lead Silicate Glass. J Non-Cryst Solids t996, 195:125-137.

Desouza MM, Amaratunga GAJ: Monte Carlo Study of the Kickout Mechanism of Boron Diffusion in Silicon. J Appl Phys 1996, 79:2418-2425.

Dewolf I, Mess HE, Jones SK: Stress Measurements in Silicon Devices Through Raman Spectroscopy: Bddgin9 the Gap Between Theory and Experiment. J Appl Phys 1996, 79:7148-7156.

Deyirmenjian VB, Heine V, Payne MC, Milman V, Lyndenbell RM, Finnls MW: Ab Initio Atomlatic Simulation of the Strength of Defective Aluminum and Tests of Empirical Force Models. Phys Rev B 1995, 52:15191-15207.

Foley M, Madden PA: Further Orbital-free Kinetic-energy Functionals for Ab Initlo Molecular Dynamics. Phys Ray B 1996, 53:t 0589-10598.

Fournet R, Sslazar JM: Formation of Dislocation Patterns: Computer Simulations. Phys Rev B 1996, 53:6283-6290.

Garrido B, Ssmltler J, Bota S, Dominguez C, Montserrat J, Morante JR: Structural Damage and Defects Created in SIO2 Films by Ar Ion Implantation. J Non-Cryst Solids 1995, 187:101-105.

Grandjean N, MMeies J, Leroux M: Monte Carlo Simulation of in Surface Segregation During the Growth of tnxGal-xAs on GaAs(001). Phys Ray B 1996, 53:998-1001,

Holian BL, Ravelo R: Fracture Simulations Using Large-scala Molecular Dynamics. Phys Ray B 1995, 51:11275-11288.

Holland AJ, Tanner BK: Simulation of Decorated Dlslocetion Images in X-ray Section Topographs. Phll Msg A 1996, 73:1451-1474.

Ichimura M, Nerayan J: Negative Surface Energy Change Associated with Step Formation Caused by Misfit Dislocation Nucleation in Semiconductor Heterostructures. Phil Meg A 1995, 72:297-304.

islam MS, Winch Lh Defect Chemistry and Oxygen Diffusion In the HgBa2Ca2Cu3Oa+delts Superconductor: a computer Simulation Study. Phys Rev B 1995, 52:10510-10515.

Jager HU: Point Defect-based Modeling of Diffusion and Electrical Activation of Ion Implanted Boron in Crystalline Silicon. J Appl Phys 1995, 78: 176-166.

Kantorovich LN, Holender JM, Gillan M J: The Energetics and Electronic Sbucture of Defective and Irregular Surfaces on MgO. Sun' Sci t 995, 343:221-239.

Kohysms M, Takeda S: Tight-binding Study of the 113 Planar Interstitial Defects in Si. Phys Rev B 1995, 51:131 t 1-13116.

Kunikiyo I", Takenake M, Morifuji M, Teni9uchi K, Hsma9uchi C: A Model of Impact lonlzetion Due to the Primary Hole in Silicon for a Full Band Monte Carlo Simulation. J Appl Phys 1996, 79:7716-7725.

Lahoz F, Alonso PJ, Alcsla R, Pawfik T, Spaeth JM: Mn2+ as a Probe in RbCaF3: Local Order Parameter of the Structural Phase Transition Measured by ENDOR. J Phys Condens Matter 1995, 7:8637-8645.

Lee HY, Chung HB: Three-dimenslonal Monte Carlo Calculation of Ga+ Ion Penetration in an A-Se75Ge25 Thin Film. J Appl Phys 1995, 78:5975-5980.

Lewanclowski AC, Wilson TM: Lattice-embedded Multicontigurational Serf -consisfent-tield Calculations of the Mn-perturbed F-center Defect In CaF2:Mn. Phys Rev B 1995, 52:100-109.

Louchet F, Viguier B: Modelling the Flow Stress Anomaly in Gamma-TIAl. 2. The Local Pinning-unzipping Model: Statistical Analysis and Consequences. Phil Ma 9 A 1995, 71:1313-1333.

MecF~eraon G, Goodhew PJ, Beanland R: A Model for the Distribution of Misfit Dislocations Near Epitaxlal Layer Interfaces. Phil Meg A 1995, 72:1531-1546.

MacPheraon G, Goodhew PJ, Beanlend R: A Model for the Distribution of Misfit Dislocations Near Epltasiel Layer Interfaces. Phi/Meg A 1996, 72:1531-1546.

Mishin Y: Calculation of Diffusion Coefficients and Correlation Factors in Grain-boundary Diffusion. Phil Meg A 1995, 72:1589-1608.

Mishin Y: Calculation of Diffusion Coeff'¢ients and Correlation Factors in Grain-boundary Diffusion. Phil Meg A 1995, 72:1599-1608.

Morris DG: The Yield Stress Anomaly in Fe-AI Alloys: the Local Climb Lock Model. Phil Meg A 1995, 71:1281-1294.

Narayan KL. Kelton KF, Ray CS: Effect of Pt Doping on Nudeetion and Crystallization in U20 Center Dot 2SiO(2) Glass: Expertmantel Measurements and Computer Modeling. J Non-Cryst Solids 1996, 195:148-157.

Nester M, Bulatov W, Yip S: Saddle-point Configurations for Self*Interstitial Migration in Silicon. Phys Rev B 1996, 53:13521-13527.

Oberg S, Sltch PK, Jones R, Haggle Mh Firat-principles Calculations of the Energy Barrier to Dislocation

906 Modelling and simulation of solids Defects in solids

Motion in Si and GaAs. Phys Ray B 1995, 51:13138-13145.

Osetsky YN, Mikhin AG, Serra A: Study of Copper Precipitates in Alpha-iron by Computer Simulation. 1. Interatomic Potentials and Properties of Fe and Cu. Phil Mag A 1995, 72:361-381.

Palms A, Jimeneztejada JA, Melchor I, Lopezvillanueva JA, Carceller JE: Comprehensive Monte Carlo Simulation of the Nonradiative Carrier Capture Process by Impurities in Semiconductors. J Appl Phys 1995, 77:1998-2095.

Patrinos AJ, Antoniades IF), Blerls GL: Monte Carlo and Molecular-dynamlcs Investigation of [001] Twist Boundaries in Cu3Au at T=0 K. Phys Rev B 1995, 52:9291-9299.

Pedersen 0[3: A Static-dynamic Model for the Process of Cyclic Saturation in Fatigue of Metals. Phil Mag A 1996, 73:829-858.

Poykko S, Puska M J, Nieminen RM: Ab Initio Study of Fully Relaxed Divacancies in GaAs. Phys Ray B 1996, 53:3813-3819.

Oteish A, Said R, Meskini N, Nazzal A: Ab Initio Pseudopotential Calculations of the Band Lineups at Strained ZnS/ZnSe Interfaces: Including the 3d Electrons of Zn as Valence States. Phys Ray B 1995, 52:1830-1838.

Rakitin A, Kobayashi M, Strekalov VN: Theoretical Analysis of Laser-induced Effects in Silver Halides. Phys Ray B 1996, 53:11356-11359.

Sarnthe}n J, Schwarz K, Blochl PE: Ab Initio Molecular-dynamics Study of Diffusion end Defects in Solid Li3N. Phys Rev B 1996, 53:9084-9091.

Sengonul A, Wildlng MA: Modelling of Time Dependence in Ultra-high-modulus Polyethylene Based on Raman Microscopy. Polymer 1995, 36:4379-4384.

Seong H, Lewis U: First-principles Study of the Structure and Energetics of Neutral Divacancies in Silicon. Phys Ray B 1996, 53:9791-9796.

Sepulveda NG, Wikswo JP: A Numerical Study of the use of Magnetometers to Detect Hidden Flaws in Conducting Objects. J Appl Phys 1996, 79:2122-2135.

Shin JH, Atwater HA: Generalized Defect Annihilation Kinetics for Structural Relaxation in Amorphous Silicon. Phi/Ma9 B 1995, 72:1-11,

Smith RW, Srolovltz DJ: Void Formation During Film Growth: a Molecular Dynamics Simulation Study. J App/Phys 1996, 79:1448-145?.

Song KS: Decay of the Self-trapped Exciton and Frenkel-pair Formation in NaF: an Ab Initio Study. Phys Rev B 1996, 53:12537-12540.

Spinolo G, Anselmitambudnl U: On the Calculation of Point Defect Ecluilibda, Bet Bunsen Ges Phys Chem Chem Phys 1995, 99:87-90.

Suter HU, Paschedag N, Meier PF: Theoretical Study of the Arsenic-hydrogen Complex in Silicon. Phi/Mag B 1995, 72:193-199.

Svane A, Kotomin EA, Christensen NE: First-principles Calculations of the Vibrational Properties of H centers in KCl Crystals. Phys Ray B 1996, 53:24-27.

Takeuchi S: Glide of Interacting Partial Dislocations in the Peierls Mechanism. Phi/Meg A 1995, 71:1255-1263.

Teiohkawa T, Edagawa K, Takeuchl S: Computer Simulation of Dislocations and Plastic Deformation

in a model Decagonal Quasicrystal. J Non-Cryst Solids 1995, 189:25-35.

Viguier B, Hemker KJ, Bonneville J, Louchet F, Martin JL: Modelling the Flow Stress Anomaly in Gamma-TiAI. 1. Experimental Observations of Dislocation Mechanisms. Phil Mag A 1995, 71:1295-1312,

Wang WQ, Suo Z: A Simulation of Electromigration- induced Transgranular Slits. J App/Phys 1996, 79:2394-2403.

Watk~ns GD, Williams PM: Vacancy Model for Substitutional Ni-, Pd-, I°t -, and Au-o in Silicon. Phys Rev B 1995, 52:16575-16580.

Wooding S J, Bacon D J, Phythian WJ: A Computer Simulation Study of Displacement Cascades in Alpha-titanium. Phil Meg A 1995, 72:1261-1279.

Xu G, Argon AS, Ortiz M: Nucleation of Dislocations from Crack Tips Under Mixed Modes of Loading: Implications for Bdttle Against Ductile Behaviour of Crystals. Phil Meg A 1995, 72:415-451.

Yu CC, Lin CB, Lee S: Theory for the Rate of Crack Closure. J Appl Phys 1995, 78:212-216.

Yu G, Lai JKL: Kinetics of Transformation with Nucleation and Growth Mechanism: Fundamentals of Derivation and One-dimensional Model. J App/Phys 1995, 78:5965-5969.

Yu G, Lai JKL: Kinetics of Transformation with Nucleation and Growth Mechanism: Two- and Three-dimensional Models. J App/Phys 1996, 79:3504-3511.

Zapol P, Pandey R, Ohrner M, Gale J: Atomistic Calculations of Defects in ZnGeP2. J Appl Phys 1996, 79:671-675.