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(1998, February) Computational Materials Science Vol. 10 (1) Elsevier BV

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Reference TypeJournal (issue)
JournalComputational Materials Science
Year1998 (February)Volume10
Issue1
PublisherElsevier BV
Mindat Ref. ID9502775Long-form Identifiermindat:1:5:9502775:1
GUID0
Full Reference(1998, February) Computational Materials Science Vol. 10 (1) Elsevier BV
Plain Text(1998, February) Computational Materials Science Vol. 10 (1) Elsevier BV
In(n.d.) Computational Materials Science Vol. 10. Elsevier BV

Contains

Dreyssé, Hugues, Kawazoe, Yoshi, Wille, Luc T., Demangeat, Claude (1998) Preface. Computational Materials Science, 10 (1). doi:10.1016/s0927-0256(97)80200-5
(1998) Editorial Board. Computational Materials Science, 10 (1). doi:10.1016/s0927-0256(98)90000-3
Abraham, Farid F., Broughton, J.Q. (1998) Large-scale simulations of brittle and ductile failure in fcc crystals. Computational Materials Science, 10 (1). 1-9 doi:10.1016/s0927-0256(97)00092-x
Meyer, R., Entel, P. (1998) Computer simulations of martensitic transformations in NiAl alloys. Computational Materials Science, 10 (1). 10-15 doi:10.1016/s0927-0256(97)00083-9
Saxena, A., Bishop, A.R., Shenoy, S.R., Lookman, T. (1998) Computer simulation of martensitic textures. Computational Materials Science, 10 (1). 16-21 doi:10.1016/s0927-0256(97)00084-0
Kotomin, E.A., Kuzovkov, V.N. (1998) The microscopic theory of diffusion-controlled defect aggregation. Computational Materials Science, 10 (1). 22-27 doi:10.1016/s0927-0256(97)00085-2
Marcon, J., Gautier, S., Koumetz, S., Ketata, K., Ketata, M. (1998) Investigation of Be diffusion in InGaAs using Kick-out mechanism. Computational Materials Science, 10 (1). 28-32 doi:10.1016/s0927-0256(97)00131-6
Ribeiro, R.Mendes, Ramos, Marta M.D., Stoneham, A.M. (1998) Mesoscopic study of laser absorption by a transparent ceramic. Computational Materials Science, 10 (1). 33-37 doi:10.1016/s0927-0256(97)00133-x
Bolshakova, I., Moskovets, T., Ostrovskii, I., Ostrovskaya, A., Klimenko, A. (1998) Modeling of InSb and InAs whiskers growth. Computational Materials Science, 10 (1). 38-41 doi:10.1016/s0927-0256(97)00184-5
Cornwell, C.F., Wille, L.T. (1998) Simulations of the elastic response of single-walled carbon nanotubes. Computational Materials Science, 10 (1). 42-45 doi:10.1016/s0927-0256(97)00136-5
Mizuseki, Hiroshi, Tanaka, Kazumi, Kikuchi, Keiko, Ohno, Kaoru, Kawazoe, Yoshiyuki (1998) A new model of DLA under high magnetic field. Computational Materials Science, 10 (1). 46-50 doi:10.1016/s0927-0256(97)00142-0
Sepliarsky, M., Migoni, R.L., Stachiotti, M.G. (1998) Ab initio supported model simulations of ferroelectric perovskites. Computational Materials Science, 10 (1). 51-56 doi:10.1016/s0927-0256(97)00175-4
Affouard, F., Depondt, Ph. (1998) Rotational dynamics in orientationally disordered KClO4. Computational Materials Science, 10 (1). 57-62 doi:10.1016/s0927-0256(97)00176-6
Gygi, François (1998) First-principles simulations of organic compounds: Solid CO2 under pressure. Computational Materials Science, 10 (1). 63-66 doi:10.1016/s0927-0256(97)00086-4
Rosato, V., Celino, M., Colombo, L. (1998) On the effect of quench rate on the structure of amorphous carbon. Computational Materials Science, 10 (1). 67-74 doi:10.1016/s0927-0256(97)00169-9
Gavartin, Jacob L., Bacon, David J. (1998) Tight-binding molecular dynamics simulations of the vibration properties of α-titanium. Computational Materials Science, 10 (1). 75-79 doi:10.1016/s0927-0256(97)00186-9
Ihara, Sigeo, Itoh, Satoshi (1998) Molecular dynamics in semiconductor physics. Computational Materials Science, 10 (1). 80-87 doi:10.1016/s0927-0256(97)00087-6
Benoit, Magali, Marx, Dominik, Parrinello, Michele (1998) Quantum effects on phase transitions in high-pressure ice. Computational Materials Science, 10 (1). 88-93 doi:10.1016/s0927-0256(97)00091-8
Estève, A., Rouhani, M.Djafari, Estève, D. (1998) First principle calculation of oxygen adsorption on a (1 0 0) silicon surface — First stages of the thermal oxidation. Computational Materials Science, 10 (1). 94-98 doi:10.1016/s0927-0256(97)00171-7
Wang, Sanwu, Radny, M.W., Smith, P.V. (1998) Hydrogen chemisorption on the Si(1 1 1)√3 × √3R30 °-Al, -Ga, -B surfaces: An ab initio HF/DFT molecular orbital modelling using atomic clusters. Computational Materials Science, 10 (1). 99-104 doi:10.1016/s0927-0256(97)00088-8
Papanicolaou, N.I., Evangelakis, G.A., Kallinteris, G.C. (1998) Molecular dynamics description of silver adatom diffusion on Ag(1 0 0) and Ag(1 1 1) surfaces. Computational Materials Science, 10 (1). 105-110 doi:10.1016/s0927-0256(97)00089-x
Albe, Karsten, Möller, Wolfhard (1998) Modelling of boron nitride: Atomic scale simulations on thin film growth. Computational Materials Science, 10 (1). 111-115 doi:10.1016/s0927-0256(97)00172-9
Flicstein, J., Pata, S., Le Solliec, J.M., How Kee Chun, L.S., Palmier, J.F., Courant, J.L. (1998) A Monte Carlo simulation of silicon nitride thin film microstructure in ultraviolet localized-chemical vapor deposition. Computational Materials Science, 10 (1). 116-126 doi:10.1016/s0927-0256(97)00173-0
Kakimoto, Koichi, Ozoe, Hiroyuki (1998) Heat and mass transfer during crystal growth. Computational Materials Science, 10 (1). 127-133 doi:10.1016/s0927-0256(97)00090-6
Galdikas, A., Praneviěius, L., Templier, C. (1998) The composition changes induced by surface roughening and mixing during the ion profiling of multilayers. Computational Materials Science, 10 (1). 134-138 doi:10.1016/s0927-0256(97)00125-0
Bruschi, P., Nannini, A. (1998) Simulation of the deposition and aging of thin island films. Computational Materials Science, 10 (1). 139-143 doi:10.1016/s0927-0256(97)00126-2
Itina, T.E., Marine, W., Autric, M. (1998) Monte Carlo simulation of pulsed laser ablation into an ambient gas. Computational Materials Science, 10 (1). 144-147 doi:10.1016/s0927-0256(97)00127-4
Filonov, A.B., Kholod, A.N., Borisenko, V.E., Saúl, A., Bassani, F., d'Avitaya, F.Arnaud (1998) Grain effect in electronic properties of silicon epitaxial nanostructures. Computational Materials Science, 10 (1). 148-153 doi:10.1016/s0927-0256(97)00128-6
Barral, Andrea, Llois, Ana María (1998) Interaction of Cu(1 1 1) surface states with different extended defects. Computational Materials Science, 10 (1). 154-158 doi:10.1016/s0927-0256(97)00138-9
Prosandeyev, Serguei A., Boureau, Gérard, Carniato, Stéphane (1998) Treatment of electrostatic interactions at the Si(1 0 0)-SiO2 interface. Computational Materials Science, 10 (1). 159-162 doi:10.1016/s0927-0256(97)00140-7
Capron, N., Lagraa, A., Carniato, S., Boureau, G. (1998) Use of semi-empirical potentials to simulate the Si(1 0 0)-SiO2 interface. Computational Materials Science, 10 (1). 163-167 doi:10.1016/s0927-0256(97)00141-9
Kremer, Kurt (1998) Numerical studies of polymer networks and gels. Computational Materials Science, 10 (1). 168-174 doi:10.1016/s0927-0256(97)00093-1
James, E., Matthai, C.C. (1998) An extended BFM model for simulation of copolymers at an interface. Computational Materials Science, 10 (1). 175-179 doi:10.1016/s0927-0256(97)00177-8
Hageman, J.C.L., de Groot, R.A., Meier, Robert J. (1998) Ultra strong polymer fibers: Ab initio calculations on polyethylene. Computational Materials Science, 10 (1). 180-183 doi:10.1016/s0927-0256(97)00094-3
Ramos, Marta M.D., Almeida, Judite P.P. (1998) Theoretical study of charge-induced defects at metal/polymer interface. Computational Materials Science, 10 (1). 184-187 doi:10.1016/s0927-0256(97)00185-7
Kudrnovský, J., Drchal, V., Bruno, P., Turek, I., Weinberger, P. (1998) Oscillatory behavior of interface exchange coupling caused by finite caps of variable thickness. Computational Materials Science, 10 (1). 188-197 doi:10.1016/s0927-0256(97)00097-9
Hu, Xiao, Kawazoe, Yoshiyuki (1998) Micromagnetic study of ultrathin magnetic films. Computational Materials Science, 10 (1). 198-204 doi:10.1016/s0927-0256(97)00096-7
Ferré, R. (1998) Magnetization processes in submicronic Co dots studied by means of micromagnetic calculations. Computational Materials Science, 10 (1). 205-210 doi:10.1016/s0927-0256(97)00095-5
Uzdin, V.M., Yartseva, N.S. (1998) Periodic Anderson model for the description of noncollinear magnetic structure in low-dimensional 3d-systems. Computational Materials Science, 10 (1). 211-216 doi:10.1016/s0927-0256(97)80201-7
Stoeffler, Daniel C.A., Cornea, Clara C. (1998) Improved angular convergence in noncollinear magnetic orders calculations. Computational Materials Science, 10 (1). 217-220 doi:10.1016/s0927-0256(97)00099-2
Vernes, A., Ebert, H., Banhart, John (1998) On the validity of two-current model for systems with strongly spin-dependent disorder. Computational Materials Science, 10 (1). 221-224 doi:10.1016/s0927-0256(97)00100-6
Bastiaansen, Paul J.M., Knops, Hubert J.F. (1998) Percolation mechanism for colossal magnetoresistance. Computational Materials Science, 10 (1). 225-229 doi:10.1016/s0927-0256(97)00178-x
Gruner, M.E., Entel, P. (1998) Monte Carlo simulations of magnetovolume instabilities in anti-Invar systems. Computational Materials Science, 10 (1). 230-234 doi:10.1016/s0927-0256(97)00145-6
Mathieu, Didier, Martin, Philippe (1998) Preliminary investigations of weak non-adiabatic effects in materials from simulations on model clusters. Computational Materials Science, 10 (1). 235-239 doi:10.1016/s0927-0256(97)00132-8
de Boer, P.K., de Groot, R.A. (1998) The electronic structure of colossal magnetoresistive manganites. Computational Materials Science, 10 (1). 240-244 doi:10.1016/s0927-0256(97)00147-x
Cornea, Clara C., Stoeffler, Daniel C.A. (1998) Non-collinear magnetism and exchange couplings in FeCoMn superlattices. Computational Materials Science, 10 (1). 245-248 doi:10.1016/s0927-0256(97)00148-1
Cornea, Clara C., Stoeffler, Daniel C.A. (1998) Determination of magnetic moment vectors distributions in FeCoMn superlattices. Computational Materials Science, 10 (1). 249-254 doi:10.1016/s0927-0256(97)00149-3
Yartseva, N.S., Uzdin, V.M., Demangeat, C. (1998) Magnetic structure of nonideal FeCr interface. Computational Materials Science, 10 (1). 255-259 doi:10.1016/s0927-0256(97)00150-x
Elmouhssine, O., Moraïtis, G., Parlebas, J.C., Demangeat, C., Schieffer, P., Hanf, M.C., Krembel, C., Gewinner, G. (1998) Relative stability of an on-top and an inverted Mn monolayer on Ag(1 0 0): Experiment and theory. Computational Materials Science, 10 (1). 260-264 doi:10.1016/s0927-0256(97)00117-1
Krüger, P., Parlebas, J.C., Moraitis, G., Demangeat, C. (1998) Magnetism of epitaxial Ru and Rh monolayers on graphite. Computational Materials Science, 10 (1). 265-268 doi:10.1016/s0927-0256(97)00118-3
Rahmouni, K., Zoll, S., Persat, N., Stoeffler, D., Dinia, A. (1998) Magnetic properties simulations of CoRu interfaces. Computational Materials Science, 10 (1). 269-272 doi:10.1016/s0927-0256(97)00119-5
Amalou, F., Bouzar, H., Benakki, M., Mokrani, A., Demangeat, C., Moraïtis, G. (1998) Complex magnetic behavior at the surface of B2 ordered FeCr alloy. Computational Materials Science, 10 (1). 273-277 doi:10.1016/s0927-0256(97)00120-1
Ferré, R. (1998) Magnetization reversal in finite and infinite square prisms. Computational Materials Science, 10 (1). 278-282 doi:10.1016/s0927-0256(97)00121-3
Veiller, L., Ledue, D., Teillet, J. (1998) Monte Carlo simulations of magnetic properties in multilayers. Computational Materials Science, 10 (1). 283-286 doi:10.1016/s0927-0256(97)00122-5
Fristot, D., Doyen-Lang, S., Hugel, J. (1998) Relation between the magnetic moment and the ionicity in NiO. Computational Materials Science, 10 (1). 287-291 doi:10.1016/s0927-0256(97)00123-7
Touriño, I.Lado, Tsobnang, F., Le Méhauté, A. (1998) Magnetic properties of molecular systems: A nonlocal spin density functional study. Computational Materials Science, 10 (1). 292-297 doi:10.1016/s0927-0256(97)00189-4
Vansant, P.R., Van Camp, P.E., Van Doren, V.E., Martins, J.L. (1998) AsNCa3 at high pressure. Computational Materials Science, 10 (1). 298-301 doi:10.1016/s0927-0256(97)00101-8
Abrikosov, I.A., Ruban, A.V., Johansson, B., Skriver, H.L. (1998) Total energy calculations of random alloys: Supercell, Connolly-Williams, and CPA methods. Computational Materials Science, 10 (1). 302-305 doi:10.1016/s0927-0256(97)00179-1
Sterne, P.A., van Ek, J., Howell, R.H. (1998) Electronic structure calculations of vacancies and their influence on materials properties. Computational Materials Science, 10 (1). 306-313 doi:10.1016/s0927-0256(97)00180-8
Matar, S.F., Le Petitcorps, Y., Etourneau, J. (1998) Ab initio study of the chemical role of carbon within TiAl alloy system: Application to composite materials. Computational Materials Science, 10 (1). 314-318 doi:10.1016/s0927-0256(97)00102-x
Meyer, M., Onida, G., Ponchel, A., Reining, L. (1998) Electronic structure of stannous oxide. Computational Materials Science, 10 (1). 319-324 doi:10.1016/s0927-0256(97)00181-x
Katan, C., Koenig, C., Blöchl, P.E. (1998) First principles investigations of a “quasi-one-dimensional” charge-transfer molecular crystal: TTF-2,5Cl2BQ. Computational Materials Science, 10 (1). 325-329 doi:10.1016/s0927-0256(97)00103-1
Rutter, M.J., Robertson, J. (1998) Ab initio calculation of electron affinities of diamond surfaces. Computational Materials Science, 10 (1). 330-333 doi:10.1016/s0927-0256(97)00104-3
Chen, J., Lebouvier, B., Hairie, A., Nouet, G., Paumier, E. (1998) Potential energy of two structures of Σ = 11〈0 1 1〉 tilt grain boundary in silicon and germanium with empirical potentials and tight-binding methods. Computational Materials Science, 10 (1). 334-338 doi:10.1016/s0927-0256(97)00130-4
Kotomin, E.A., Christensen, N.E., Eglitis, R.I., Borstel, G. (1998) A comparative study of the atomic and electronic structure of F centers in ferroelectric KNbO3: Ab initio and semi-empirical calculations. Computational Materials Science, 10 (1). 339-345 doi:10.1016/s0927-0256(97)00134-1
Louis-Achille, V., De Windt, L., Defranceschi, M. (1998) Local density calculation of structural and electronic properties for Ca10(PO4)6F2. Computational Materials Science, 10 (1). 346-350 doi:10.1016/s0927-0256(97)00137-7
Pöykkö, S., Kaukonen, M., Puska, M.J., Nieminen, R.M. (1998) Possible n-type dopants in diamond and amorphous carbon. Computational Materials Science, 10 (1). 351-355 doi:10.1016/s0927-0256(97)00139-0
Albrecht, Stefan, Onida, Giovanni, Reining, Lucia, Del Sole, Rodolfo (1998) Ab initio calculation of excitonic effects in realistic materials. Computational Materials Science, 10 (1). 356-361 doi:10.1016/s0927-0256(97)00187-0
Miao, M.S., Van Doren, V.E., Van Camp, P.E., Straub, G. (1998) LDA and tight-binding: Total energy calculations of polyparaphenylene. Computational Materials Science, 10 (1). 362-367 doi:10.1016/s0927-0256(97)00188-2
Barbarat, Ph., Matar, S.F. (1998) First-principles investigations of the electronic, optical and chemical bonding properties of SnO2. Computational Materials Science, 10 (1). 368-372 doi:10.1016/s0927-0256(97)00144-4
Zeller, Rudolf (1998) Conceptual and computational advances in multiple-scattering electronic-structure calculations. Computational Materials Science, 10 (1). 373-380 doi:10.1016/s0927-0256(97)00105-5
Alouani, M., Albers, R.C., Wills, J.M., Wilkins, J.W. (1998) LDA modeling of the electronic structure of the halogen-bridged transition-metal chain compounds. Computational Materials Science, 10 (1). 381-387 doi:10.1016/s0927-0256(97)00106-7
Hardouin Duparc, O.B.M., Torrent, M. (1998) Total-energy tight-binding modelisations of silicon. Computational Materials Science, 10 (1). 388-391 doi:10.1016/s0927-0256(97)00107-9
Chen, J., Béré, A., Hairie, A., Nouet, G., Paumier, E. (1998) Comparison of two O(N) methods for total-energy semi-empirical tight-binding calculation. Computational Materials Science, 10 (1). 392-394 doi:10.1016/s0927-0256(97)00108-0
Abal, Ricardo Gomez, Llois, Ana María, Weissmann, Mariana (1998) Spin-flip contribution to the “in-plane” conductivity of magnetic multilayers. Computational Materials Science, 10 (1). 395-400 doi:10.1016/s0927-0256(97)00146-8
Aslanides, A., Pontikis, V. (1998) Atomistic study of dislocation cores in aluminium and copper. Computational Materials Science, 10 (1). 401-405 doi:10.1016/s0927-0256(97)00109-2
Aleksandrov, L.N., Novikov, P.L. (1998) Mechanisms of formation and topological analysis of porous silicon — computational modeling. Computational Materials Science, 10 (1). 406-410 doi:10.1016/s0927-0256(97)00182-1
Althoff, J.D., Morgan, Dane, de Fontaine, D., Asta, M.D., Foiles, S.M., Johnson, D.D. (1998) Embedded atom method calculations of vibrational thermodynamic properties of ordered and disordered Ni3Al. Computational Materials Science, 10 (1). 411-415 doi:10.1016/s0927-0256(97)00110-9
Besson, Rémy, Morillo, Joseph (1998) Structure of point defects in B2 Fe-Al alloys: An atomistic study by semi-empirical simulation. Computational Materials Science, 10 (1). 416-420 doi:10.1016/s0927-0256(97)00111-0
Matic, V.M. (1998) Computational treatment of order-disorder processes by use of the cluster variation method. Computational Materials Science, 10 (1). 421-426 doi:10.1016/s0927-0256(97)00112-2
Félix, C., Massobrio, C., Nacer, B., Bekkay, T. (1998) Angle dependence and defect production in metal-on-metal cluster deposition on surfaces. Computational Materials Science, 10 (1). 427-431 doi:10.1016/s0927-0256(97)00143-2
Morrey, W.C., Wille, L.T. (1998) Molecular dynamics simulations of spallation in metals and alloys. Computational Materials Science, 10 (1). 432-435 doi:10.1016/s0927-0256(97)00135-3
Starostenkov, M.D., Demyanov, B.F., Kustov, S.L., Sverdlova, E.G., Grakhov, E.L. (1998) Computer modeling of grain boundaries in Ni3Al. Computational Materials Science, 10 (1). 436-439 doi:10.1016/s0927-0256(97)80202-9
Guevara, Javier, Parisi, Francisco, Maria Llois, Ana, Weissmann, Mariana (1998) The effect of spillover in the electronic and magnetic properties of Ni, Co, and Fe clusters. Computational Materials Science, 10 (1). 440-443 doi:10.1016/s0927-0256(97)00113-4
Reining, Lucia, Onida, Giovanni, Albrecht, Stefan (1998) First-principles approach to the calculation of electronic spectra in clusters. Computational Materials Science, 10 (1). 444-447 doi:10.1016/s0927-0256(97)00115-8
Calvayrac, F., Domps, A., Kohl, C., Reinhard, P.G., Suraud, E. (1998) Nonlinear electronic dynamics in free and deposited sodium clusters: Quantal and semi-classical approaches. Computational Materials Science, 10 (1). 448-451 doi:10.1016/s0927-0256(97)00116-x
Moseler, Michael, Rattunde, Oliver, Nordiek, Johannes, Haberland, Hellmut (1998) The growth dynamics of energetic cluster impact films. Computational Materials Science, 10 (1). 452-456 doi:10.1016/s0927-0256(97)00183-3
Strobel, M., Heinig, K.-H., Möller, W. (1998) A combination of atomic and continuum models describing the evolution of nanoclusters. Computational Materials Science, 10 (1). 457-462 doi:10.1016/s0927-0256(97)00114-6
Massobrio, Carlo, Pasquarello, Alfredo, Dal Corso, Andrea (1998) A first principles study of small Cun clusters based on local-density and generalized-gradient approximations to density functional theory. Computational Materials Science, 10 (1). 463-467 doi:10.1016/s0927-0256(97)00124-9
Černý, Robert, Přikryl, Petr (1998) Computational model of nonequilibrium phase transitions in a Si-Ge system. Computational Materials Science, 10 (1). 468-474 doi:10.1016/s0927-0256(97)00129-8
(1998) Author index to volume 10. Computational Materials Science, 10 (1). 475-480 doi:10.1016/s0927-0256(97)80203-0

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