Elsevier期刊
期刊
会议
图书
作者:S. Ajori , R. Ansari , S. Haghighi
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.128, pp.81-86Elsevier
摘要:Abstract(#br)Fabrication of novel metallic and stable three-dimensional (3D) forms of carbon, i.e. T6 and T14, has recently attracted a lot of interest due to their various potential applications. In the present work, the vibrational behaviors of T6 and T14 with interlocking hexa...
作者:Jeffrey Roshan De Lile , Thomas Heine , Su Zhou
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.129, pp.24-36Elsevier
摘要:Abstract(#br)The high cost of platinum-based catalysts has hampered the commercialization of polymer electrolyte membrane fuel cells (PEMFCs). Hence, the electronic structure and oxygen reduction ability of [Ti(IV)Pc] 2+ , Ti(II)Pc titanyl-phthalocyanines, and their tailored peri...
作者:D.E. Smirnova , S.V. Starikov
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.129, pp.259-272Elsevier
摘要:Abstract(#br)We report a new attempt to study properties of Zr-Nb structural alloys. For this purpose we constructed an angular-dependent many-body interatomic potential. The potential functions were fitted towards the ab initio data computed for a large set of reference str...
作者:J.H. Dai , B. Shi , Z.Z. Hu ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.127, pp.230-235Elsevier
摘要:Abstract(#br)Due to the reliability problem and high melting point, the development of lead-free solders is hindered. Alloying is considered to be a promising approach to design new Sn-based solders. Cu 6 Sn 5 plays an important role in the quality of microelectronic packaging th...
作者:Andrey I. Dmitriev , Anton Yu. Nikonov , Werner Österle
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.129, pp.231-238Elsevier
摘要:Abstract(#br)Molecular dynamics modeling is used to investigate the sliding feature of different nano-scale specimens: single-crystal nickel evolving from amorphous pure Ni during shear deformation, Ni-P amorphous layer and nanocrystalline nickel. Special attentions are paid to t...
作者:Yu-Min Song , Jian-Qing Dai , Hu Zhang
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.127, pp.180-186Elsevier
摘要:Abstract(#br)We have investigated the electronic structure and optical properties of the pure and N-doped Sr 2 M 2 O 7 (M = Nb, Ta) systems with the oxygen vacancy by the HSE06 functional. For the undoped compounds, we find that the oxygen vacancy induces magnetism in both S...
作者:Fantai Kong , Roberto C. Longo , Chaoping Liang ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.127, pp.128-135Elsevier
摘要:Abstract(#br)Conventional interatomic potential methods for Li-ion battery cathode materials normally use fixed-charge models, which are not accurate enough to model the dynamical oxidation state change of transition metals during electrochemical reactions. In order to enable mor...
作者:Yuki Obukuro , Kakeru Ninomiya , Masao Arai ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.126, pp.7-11Elsevier
摘要:Abstract(#br)The electronic structure of LaYbO 3 was investigated by the full potential linearized augmented plane wave plus local orbital (FLAPW + lo) method with the modified Becke–Johnson potential combined with the local density approximation correlation plus onsite Coul...
作者:Lorena A. Meier , Norberto J. Castellani
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.127, pp.48-59Elsevier
摘要:Abstract(#br)In the present work, the adsorption of Sn atoms on the Au(1 1 1) surface was theoretically studied in the framework of density functional theory with a slab model. The results show that the most likely site for the adsorption of Sn is the FCC hollow site at low Sn co...
作者:M.H.N. Assadi , H. Katayama-Yoshida
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.128, pp.103-108Elsevier
摘要:Abstract(#br)Using density functional theory, we calculated the formation energy of native point defects (vacancies, interstitials and antisites) in MAX phase Ti 2 GeC and Ti 3 GeC 2 compounds. Ge vacancy with a formation energy of 2.87 eV was the most stable defect in Ti 2 GeC w...

我们正在为您处理中,这可能需要一些时间,请稍等。

资源合作:cnki.scholar@cnki.net, +86-10-82896619   意见反馈:scholar@cnki.net

×