Elsevier期刊
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作者:Yezeng He , Hui Li , Yanwei Sui ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.127, pp.187-193Elsevier
摘要:Abstract(#br)The solidification of two-dimensional liquid germanium confined to slit nanopores with different sizes has been studied using molecular dynamics simulations. The results clearly show that the system undergoes an obvious liquid-solid phase transition to polymorphic or...
作者:Lili Sun , Wei Zhou , Yanyu Liu ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.126, pp.52-58Elsevier
摘要:Abstract(#br)The effect of intrinsic defects on the structural, electronic and magnetic properties of monolayer SnS 2 has been studied using density functional theory. Among the possible intrinsic defects, S vacancy is the most energetically favorable intrinsic defect under the S...
作者:Víctor Mendoza-Estrada , Alvaro González-García , Daniel Barragán-Yani ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.126, pp.344-350Elsevier
摘要:Abstract(#br)Based on density functional theory within GGA and GGA+U formalisms, first-principles spin-polarized calculations have been performed to study the ferromagnetic orderings in Co x Cu 0.042 Zn 1−( x +0.042) O ( x = 0 and 0.042). The effect of impurity distances on...
作者:Brian L. DeCost , Elizabeth A. Holm
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.126, pp.438-445Elsevier
摘要:Abstract(#br)We applied the bag of visual words model for visual texture to a dataset of realistic powder micrograph images drawn from eight closely related particle size distributions. We found that image texture based powder classification performance saturates at 89 ± 3 %...
作者:M. Riazat , M. Tafazoli , M. Baniassadi ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.127, pp.1-7Elsevier
摘要:Abstract(#br)Designing optimal microstructures for solid oxide fuel cell (SOFC) electrodes is a subtle task owing primarily to the multitude of the electro-chemo-physical phenomena taking place simultaneously that directly affect working conditions of a SOFC electrode and its per...
作者:Nicholas E. Hamilton , Reza Mahjoub , Kevin J. Laws ...
来源:[J].Computational Materials Science(IF 1.878), 2017Elsevier
摘要:Abstract(#br)We present details of a blended quantum molecular dynamics scheme, utilizing both the canonical and isobaric-isothermal ensembles, in order to not only circumvent the need for any experimental input data ordinarily required for simulations involving the strictly...
作者:Hyung Keun Park , Jaimyun Jung , Hyoung Seop Kim
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.126, pp.265-271Elsevier
摘要:Abstract(#br)The mechanical and thermal properties of a particulate composite are generally dependent on its microstructure. In the present work, statistical synthetic structures are built to represent three-dimensional microstructure of SiC particle-reinforced Al composites...
作者:M. Yarifard , J. Davoodi , H. Rafii-Tabar
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.126, pp.29-34Elsevier
摘要:Abstract(#br)Employing nonequilibrium molecular dynamics (NEMD) simulation method, we have computed the thermal resistance in graphene sheets when a nanosized rectangular defect is embedded in the middle of the system. Simulation results indicate that the thermal resistance ...
作者:Xiao Xing , Mengshan Yu , Weixing Chen ...
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.127, pp.211-221Elsevier
摘要:Abstract(#br)Previous atomistic simulations of hydrogen embrittlement in bcc iron have provided atomistic mechanisms for crack propagation and been used to develop predictive models. In order to bridge the nano-scale simulations to realistic field operations, in current study mol...
作者:Ahmad Nourian-Avval , Ebrahim Asadi
来源:[J].Computational Materials Science(IF 1.878), 2017, Vol.128, pp.294-301Elsevier
摘要:Abstract(#br)Phase-field crystals (PFC) is an atomistic model on diffusive time scale with the capability to simulate solidification/melting and the subsequent nano-structural evolution while naturally accounting for elasticity and plasticity. Although PFC was originally introduc...

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