Theory, Modeling and Numerical Simulation

Volume 139

doi: 10.4028/

Paper Title Page

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...

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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