Paper Title
Authors: Alice Noreyan, Vesselin Stoilov
Abstract:In the present study molecular dynamics simulations were carried out to investigate the deformation of pure FCC aluminum and diamond cubic...
Authors: Dipanjan Sen, Markus J. Buehler
Abstract:Nanostructured composites inspired by structural biomaterials such as bone and nacre form intriguing design templates for biomimetic...
Authors: Simone Giusepponi, Massimo Celino, Fabrizio Cleri, Amelia Montone
Abstract:We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The...
Authors: Noboru Taguchi, Shingo Tanaka, Tomoki Akita, Masanori Kohyama, Fuminobu Hori
Abstract:We performed first-principles calculations using the projector augmented-wave (PAW) method for Au/Pd slab interface models. The calculations...
Authors: Irina V. Belova, Graeme E. Murch
Abstract:In this paper, we investigate oxygen in-diffusion and out-diffusion with respect to a cermet composite where oxygen segregates at the...
Authors: K. Okazaki-Maeda, Y. Morikawa, Shingo Tanaka, Masanori Kohyama
Abstract:Pt nano-particles are supported on carbon materials at the electrode catalysts of protonexchange menbrane fuel cells. Pt nano-particles are...
Authors: Shingo Tanaka, Noboru Taguchi, Tomoki Akita, Fuminobu Hori, Masanori Kohyama
Abstract:Atomic and electronic structures of H-adsorbed Pd overlayers on Au(100) substrates have been studied by first-principles calculations. The...
Authors: Satoru Kaneko, Kensuke Akiyama, Takeshi Ito, Yasuo Hirabayashi, Hiroshi Funakubo, Mamoru Yoshimoto
Abstract:Bismuth cuprate superconductor has a unique structure called a structural modulation (supercell, SC) consisting of modulated several unit...
Authors: X.Y. Liu, S.B. Biner
Abstract:Constant strain rate molecular dynamics simulations under the modified boundary conditions were performed to elucidate the interaction...
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