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(2005, April) Computational Materials Science Vol. 33 (1) Elsevier BV

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Reference TypeJournal (issue)
JournalComputational Materials Science
Year2005 (April)Volume33
Issue1   >
PublisherElsevier BV
Mindat Ref. ID9504084Long-form Identifiermindat:1:5:9504084:0
GUID0
Full Reference(2005, April) Computational Materials Science Vol. 33 (1) Elsevier BV
Plain Text(2005, April) Computational Materials Science Vol. 33 (1) Elsevier BV
In(n.d.) Computational Materials Science Vol. 33. Elsevier BV

Contains

(2005) Editorial board. Computational Materials Science, 33 (1). doi:10.1016/s0927-0256(05)00030-3
Estève, Alain, Djafari-Rouhani, Mehdi, Greer, Jim, Korkin, Anatoli (2005) E-MRS 2004 Spring Meeting Symposium H: Atomic Scale Materials Design: Modelling and Characterization. Computational Materials Science, 33 (1). 1-2 doi:10.1016/j.commatsci.2004.12.001
Degueldre, C., Conradson, S., Hoffelner, W. (2005) Characterisation of oxide dispersion-strengthened steel by extended X-ray absorption spectroscopy for its use under irradiation. Computational Materials Science, 33 (1). 3-12 doi:10.1016/j.commatsci.2004.12.019
Wachowicz, E., Rurali, R., Ordejón, P., Hyldgaard, P. (2005) First stages of the oxidation of the Si-rich 3C–SiC(001) surface. Computational Materials Science, 33 (1). 13-19 doi:10.1016/j.commatsci.2004.12.022
Elliott, Simon D. (2005) Predictive process design: a theoretical model of atomic layer deposition. Computational Materials Science, 33 (1). 20-25 doi:10.1016/j.commatsci.2004.12.032
Richard, N., Estève, A., Djafari-Rouhani, M. (2005) Density functional theory investigation of molecular oxygen interacting with Si(100)-(2×1). Computational Materials Science, 33 (1). 26-30 doi:10.1016/j.commatsci.2004.12.023
Gonella, F., Quaranta, A., Cattaruzza, E., Padovani, S., Sada, C., D’Acapito, F., Maurizio, C. (2005) Cu-alkali ion exchange in glass: a model for the copper diffusion based on XAFS experiments. Computational Materials Science, 33 (1). 31-36 doi:10.1016/j.commatsci.2004.12.024
Karaali, A., Mirouh, K., Hamamda, S., Guiraldenq, P. (2005) Effect of tungsten 0–8wt.% on the oxidation of Co–Cr alloys. Computational Materials Science, 33 (1). 37-43 doi:10.1016/j.commatsci.2004.12.025
Terki, R., Feraoun, H., Bertrand, G., Aourag, H. (2005) First principles calculations of structural, elastic and electronic properties of XO2 (X=Zr, Hf and Th) in fluorite phase. Computational Materials Science, 33 (1). 44-52 doi:10.1016/j.commatsci.2004.12.059
Zhu, Y.F., Xu, C.H., Wang, B., Woo, C.H. (2005) Measurement of attraction force between AFM tip and surface of dielectric thin films with DC-bias. Computational Materials Science, 33 (1). 53-58 doi:10.1016/j.commatsci.2004.12.033
Jeloaica, L., Estève, A., Dkhissi, A., Estève, D., Djafari-Rouhani, M. (2005) Three-step mechanism of the water recombination reactions on SiO2/Si surface in the first stage of ZrO2 atomic layer deposition. Computational Materials Science, 33 (1). 59-65 doi:10.1016/j.commatsci.2004.12.060
Liu, J.-M., Wang, K.F., Lau, S.T., Chan, H.L.W., Choy, C.L. (2005) Dipole alignment and dielectric susceptibility of defective ferroelectric: Monte-Carlo simulation. Computational Materials Science, 33 (1). 66-73 doi:10.1016/j.commatsci.2004.12.034
Mazaleyrat, G., Estève, A., Jeloaica, L., Djafari-Rouhani, M. (2005) A methodology for the kinetic Monte Carlo simulation of alumina atomic layer deposition onto silicon. Computational Materials Science, 33 (1). 74-82 doi:10.1016/j.commatsci.2004.12.069
Grillo, M.E. (2005) Electronic control of the stability of rutile- versus corundum-type structures of ruthenium and rhodium oxides. Computational Materials Science, 33 (1). 83-91 doi:10.1016/j.commatsci.2004.12.035
Pelaz, Lourdes, Marqués, Luis A., Aboy, Maria, López, Pedro, Barbolla, Juan (2005) Atomistic modeling of dopant implantation and annealing in Si: damage evolution, dopant diffusion and activation. Computational Materials Science, 33 (1). 92-105 doi:10.1016/j.commatsci.2004.12.043
Celino, Massimo, Massobrio, Carlo (2005) First principles modeling of intermediate range order in amorphous SiSe2. Computational Materials Science, 33 (1). 106-111 doi:10.1016/j.commatsci.2004.12.044
Marqués, Luis A., Pelaz, Lourdes, Aboy, María, López, Pedro, Barbolla, Juan (2005) A novel technique for the structural and energetic characterization of lattice defects in the molecular dynamics framework. Computational Materials Science, 33 (1). 112-117 doi:10.1016/j.commatsci.2004.12.031
Palacios, P., Wahnón, P., Tablero, C. (2005) Ab initio phonon dispersion calculations for TixGanAsm and TixGanPm compounds. Computational Materials Science, 33 (1). 118-124 doi:10.1016/j.commatsci.2004.12.030
Peressi, M., Debernardi, A., Picozzi, S., Antoniella, F., Continenza, A. (2005) Half-metallic Mn-doped Si(x)Ge(1−x) alloys: a first principles study. Computational Materials Science, 33 (1). 125-131 doi:10.1016/j.commatsci.2004.12.029
Sirenko, A.A., Ougazzaden, A., Kazimirov, A. (2005) Application of X-ray standing wave (XSW) technique for studies of Zn incorporation in InP epilayers. Computational Materials Science, 33 (1). 132-135 doi:10.1016/j.commatsci.2004.12.028
Dridi, Z., Bouhafs, B., Ruterana, P. (2005) First-principles study of cubic AlxGa1−xN alloys. Computational Materials Science, 33 (1). 136-140 doi:10.1016/j.commatsci.2004.12.027
Tokmoldin, S., Abdullin, Kh., Issova, A., Kikkarin, S., Mukashev, B., Serikkanov, A. (2005) Quenching-dependent reversible modification of electronic structure of proton-implanted silicon. Computational Materials Science, 33 (1). 141-144 doi:10.1016/j.commatsci.2004.12.026
Torres, V.J.B., Coutinho, J., Briddon, P.R. (2005) Local vibrational modes of Zn–H–As defects in GaAs, ZnSe and ZnTe. Computational Materials Science, 33 (1). 145-147 doi:10.1016/j.commatsci.2004.12.055
Rasulov, A.M., Dzhurakhalov, A.A. (2005) Low-energy P+ ion channeling and implantation into Si(110), SiC(110), GaP(110) and GaAs(110). Computational Materials Science, 33 (1). 148-152 doi:10.1016/j.commatsci.2004.12.053
Malyk, O.P. (2005) The local inelastic electron–polar optical phonon interaction in mercury telluride. Computational Materials Science, 33 (1). 153-156 doi:10.1016/j.commatsci.2004.12.052
Lakdja, A., Bouhafs, B., Ruterana, P. (2005) Ordering effects on the electronic structures of AlN/GaN, InN/GaN and InN/AlN superlattices. Computational Materials Science, 33 (1). 157-162 doi:10.1016/j.commatsci.2004.12.054
Valetas, M., Vérité, M., Bessaudou, A., Cosset, F., Vareille, J.C. (2005) Rf-sputtering deposition and magnetic characterisation of Nd–Fe–B thin films for microwave applications. Computational Materials Science, 33 (1). 163-167 doi:10.1016/j.commatsci.2004.12.057
Dong, Sh., Yu, H., Wang, K.-F., Yao, X.Y., Liu, J.-M. (2005) Phase separation and magnetoresistance in random-field magnetic polaron systems. Computational Materials Science, 33 (1). 168-174 doi:10.1016/j.commatsci.2004.12.009
Sahnoun, M., Daul, C., Driz, M., Parlebas, J.C., Demangeat, C. (2005) FP-LAPW investigation of electronic structure of TaN and TaC compounds. Computational Materials Science, 33 (1). 175-183 doi:10.1016/j.commatsci.2004.12.010
Faraoun, H., Aourag, H., Esling, C., Seichepine, J.L., Coddet, C. (2005) Elastic properties of binary NiAl, NiCr and AlCr and ternary Ni2AlCr alloys from molecular dynamic and Abinitio simulation. Computational Materials Science, 33 (1). 184-191 doi:10.1016/j.commatsci.2004.12.011
Kleis, Jesper, Hyldgaard, Per, Schröder, Elsebeth (2005) Van der Waals interaction of parallel polymers and nanotubes. Computational Materials Science, 33 (1). 192-199 doi:10.1016/j.commatsci.2004.12.036
Kwok, H.L. (2005) Modeling current transport in organic light-emitting devices (OLEDs). Computational Materials Science, 33 (1). 200-205 doi:10.1016/j.commatsci.2004.12.037
Sharma, Asha, Lourderaj, U., Deepak, , Sathyamurthy, N., Katiyar, Monica (2005) Stability in polysilanes for light emitting diodes. Computational Materials Science, 33 (1). 206-211 doi:10.1016/j.commatsci.2004.12.058
Beaucamp, Sylvain, Mathieu, Didier, Agafonov, Viatcheslav (2005) Relaxation of open crystal structures with a density functional tight-binding scheme: Illustration in the case of the acetonitrile crystal. Computational Materials Science, 33 (1). 212-217 doi:10.1016/j.commatsci.2004.12.038
Correia, Helena M.G., Ramos, Marta M.D. (2005) Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics. Computational Materials Science, 33 (1). 218-223 doi:10.1016/j.commatsci.2004.12.039
Correia, Helena M.G., Ramos, Marta M.D. (2005) Quantum modelling of poly(vinylidene fluoride). Computational Materials Science, 33 (1). 224-229 doi:10.1016/j.commatsci.2004.12.040
Ramos, Marta M.D., Correia, Helena M.G., Lanceros-Méndez, S. (2005) Atomistic modelling of processes involved in poling of PVDF. Computational Materials Science, 33 (1). 230-236 doi:10.1016/j.commatsci.2004.12.041
Matsubara, Masahiko, Massobrio, Carlo, Parlebas, Jean-Claude (2005) First principles calculation study of multi-silicon doped fullerenes. Computational Materials Science, 33 (1). 237-243 doi:10.1016/j.commatsci.2004.12.042
Palma, Amedeo, Alavi, Ali (2005) An ab initio study of titanium tetra-iso-propoxide (TTIP) adsorption mechanism on a Si(100) surface. Computational Materials Science, 33 (1). 244-249 doi:10.1016/j.commatsci.2004.12.051
Dzhurakhalov, A.A., Rahmatov, S.E., Dreysse, H. (2005) Investigation of sputtering and oxygen desorption processes by binary collision approximation method. Computational Materials Science, 33 (1). 250-255 doi:10.1016/j.commatsci.2004.12.050
Stroppa, A., Peressi, M. (2005) Structural properties and stability of defected ZnSe/GaAs(001) interfaces. Computational Materials Science, 33 (1). 256-262 doi:10.1016/j.commatsci.2004.12.049
Debernardi, A., Peressi, M., Baldereschi, A. (2005) Spin polarization and band alignments at NiMnSb/GaAs interface. Computational Materials Science, 33 (1). 263-268 doi:10.1016/j.commatsci.2004.12.048
Hakan Gürel, H., Akıncı, Özden, Ünlü, Hilmi (2005) Tight binding modeling of band gaps and band offsets in heterostructures. Computational Materials Science, 33 (1). 269-275 doi:10.1016/j.commatsci.2004.12.047
Zhukovskii, Yu.F., Kotomin, E.A., Mastrikov, Yu., Maier, J. (2005) Ab initio simulations on AgCl(111) surface and AgCl(111)/α-Al2O3(0001) interface. Computational Materials Science, 33 (1). 276-281 doi:10.1016/j.commatsci.2004.12.046
Dkhissi, A., Estève, A., Jeloaica, L., Djafari-Rouhani, M., Estève, D. (2005) Comparative study of the monolayers A3Si(CH2)nOCOCH3 (A=Cl,OH) adsorpted on silica surface. Computational Materials Science, 33 (1). 282-286 doi:10.1016/j.commatsci.2004.12.045
Kozłowski, M., Kozubski, R., Pierron-Bohnes, V., Pfeiler, W. (2005) L10-ordering kinetics in FePt nano-layers: Monte Carlo simulation. Computational Materials Science, 33 (1). 287-295 doi:10.1016/j.commatsci.2004.12.012
Charitidis, C., Logothetidis, S. (2005) Nanoscale effects on the nanomechanical properties of multifunctional materials. Computational Materials Science, 33 (1). 296-302 doi:10.1016/j.commatsci.2004.12.014
Skoulidis, N., Polatoglou, H.M. (2005) Modeling the optical properties of Si-capped germanium quantum dots. Computational Materials Science, 33 (1). 303-309 doi:10.1016/j.commatsci.2004.12.013
Zirkelbach, F., Häberlen, M., Lindner, J.K.N., Stritzker, B. (2005) Modelling of a selforganization process leading to periodic arrays of nanometric amorphous precipitates by ion irradiation. Computational Materials Science, 33 (1). 310-316 doi:10.1016/j.commatsci.2004.12.016
Hwang, Ho Jung, Choi, Won Young, Kang, Jeong Won (2005) Molecular dynamics simulations of nanomemory element based on boron-nitride nanotube-to-peapod transition. Computational Materials Science, 33 (1). 317-324 doi:10.1016/j.commatsci.2004.12.068
Ko, Seokcheol, Kang, Hyeong-Gon, Jahng, Kwang-Yeop, Han, Byoung-Sung (2005) Numerical modeling of the superconducting flux flow transistor with a nanobridge. Computational Materials Science, 33 (1). 325-330 doi:10.1016/j.commatsci.2004.12.021
Gonçalves, N.J., Duarte, J.A.M.S., Cadilhe, A. (2005) Kinetics of diffusion-limited reactions with biased diffusion in percolating to compact substrates. Computational Materials Science, 33 (1). 331-337 doi:10.1016/j.commatsci.2004.12.015
Kang, Jeong Won, Hwang, Ho Jung (2005) Carbon nanotube shuttle memory device based on singlewall-to-doublewall carbon nanotube transition. Computational Materials Science, 33 (1). 338-345 doi:10.1016/j.commatsci.2004.12.020
Mazzone, A.M., Morandi, V. (2005) A Tight Binding study of defects in nanocrystalline SnO2. Computational Materials Science, 33 (1). 346-350 doi:10.1016/j.commatsci.2004.12.017
Morandi, V., Mazzone, A.M. (2005) Evolution of nanometric structures under irradiation studied by a time-dependent Hartree–Fock method. Computational Materials Science, 33 (1). 351-355 doi:10.1016/j.commatsci.2004.12.018
Hyldgaard, P., Jacobson, N., Ruberto, C., Razaznejad, B., Lundqvist, B.I. (2005) One-dimensional electron systems for anchoring growth of carbon nanostructures. Computational Materials Science, 33 (1). 356-361 doi:10.1016/j.commatsci.2004.12.002
Trofimov, Vladimir I., Trofimov, Ilya V., Kim, Jong-Il (2005) Modelling of layer epitaxial growth: surface morphology and growth mode transitions. Computational Materials Science, 33 (1). 362-368 doi:10.1016/j.commatsci.2004.12.003
Trofimov, Vladimir I., Trofimov, Ilya V., Kim, Jong-Il (2005) Quantitative characterization of the mesoscopic surface roughness in a growing island film. Computational Materials Science, 33 (1). 369-374 doi:10.1016/j.commatsci.2004.12.004
Schmidt, A.A., Kharlamov, V.S., Safonov, K.L., Trushin, Yu.V., Zhurkin, E.E., Cimalla, V., Ambacher, O., Pezoldt, J. (2005) Growth of three-dimensional SiC clusters on Si modelled by KMC. Computational Materials Science, 33 (1). 375-381 doi:10.1016/j.commatsci.2004.12.005
Fazouan, N., Atmani, E., Djafari-Rouhani, M., Estève, A. (2005) Monte Carlo growth and in situ characterisation for AlxGa1−xAs heteroepitaxy. Computational Materials Science, 33 (1). 382-387 doi:10.1016/j.commatsci.2004.12.056
Romankov, S.E., Ermakov, E.L., Mamaeva, A., Vdovichenko, E. (2005) Effect of ion irradiation on the structural formation of aluminide phases on the Ti substrate during annealing. Computational Materials Science, 33 (1). 388-394 doi:10.1016/j.commatsci.2004.12.006
Fakih, Chakib, Fakih, Glades Bachir, Kaafarani, Ali, Zoaeter, M., Bes, René Sylvain, Berjoan, René (2005) Characterization and depth profiles measurements of silicon nitride thin films on silicon and molybdenum substrates by Auger electron spectroscopy. Computational Materials Science, 33 (1). 395-399 doi:10.1016/j.commatsci.2004.12.007
Aubreton, P., Bessaudou, A., Di Bin, C. (2005) Numerical simulation of metallic film thickness distribution deposited by electron beam co-evaporation under vacuum. Computational Materials Science, 33 (1). 400-406 doi:10.1016/j.commatsci.2004.12.008

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