全部文献期刊学位论文会议报纸专利标准年鉴图书|学者科研项目
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作者:Bao-Tian Wang , Marina A. Petrukhina , Elena R. Margine
来源:[J].Carbon(IF 5.868), 2015, Vol.94, pp.174-180Elsevier
摘要:Abstract(#br)First-principles calculations combined with the Boltzmann transport theory are used to investigate the electronic transport properties of four members of the extended family of indenocorannulene molecular crystals. The results for the electrical conductivity sug...
作者:Bao-Tian Wang , Jing-Jing Zheng ...
来源:[J].Journal of Alloys and Compounds(IF 2.39), 2015, Vol.628, pp.267-271Elsevier
摘要:Abstract(#br)Based on our previously calculated phonon spectra from first-principles, in the present work, we have applied the Slack relation to obtain the thermal conductivity of UO 2 , PuO 2 , (Th, Pu) O 2 , and (U, Pu) O 2 in temperature range of 300–1500 K. Also, the mod...
作者:Jun-Bing Liu , Bao-Tian Wang , Jiu-Qing Liang
来源:[J].Computational Materials Science(IF 1.878), 2015, Vol.98, pp.15-17Elsevier
摘要:Abstract(#br)In this paper, using volume-conserving tetragonal Bain distortion, we have calculated the total energy of ThH 2 as a function of c/a and have shown that its face-centered cubic (fcc) structure should be energetically unstable at zero temperature. In order to find sat...
作者:... Fawei Zheng , Bao-Tian Wang , Ping Zhang
来源:[J].Journal of Nuclear Materials(IF 1.211), 2013, Vol.441 (1-3), pp.411-420Elsevier
摘要:Abstract(#br)By performing density functional theory (DFT) + U calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO 2 . It is found that the chemical bonding character in AmO 2 is similar to that in PuO 2 , with small...
作者:Bao-Tian Wang , Wei-Dong Li , Ping Zhang
来源:[J].Journal of Nuclear Materials(IF 1.211), 2011, Vol.420 (1), pp.501-507Elsevier
摘要:Abstract(#br)Structural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and equation of state fo...
作者:Bao-Tian Wang , Hongliang Shi ...
来源:[J].Journal of Nuclear Materials(IF 1.211), 2010, Vol.399 (2), pp.181-188Elsevier
摘要:Abstract(#br)The mechanical properties, electronic structure and phonon dispersion of ground state ThO 2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the grou...
作者:Bao-Tian Wang , Ping Zhang ...
来源:[J].Journal of Nuclear Materials(IF 1.211), 2010, Vol.401 (1), pp.124-129Elsevier
摘要:Abstract(#br)We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH 2 and Th 4 H 15 ) based on the density functional theory with generalized gradient approximation. The equilibrium geometries...
作者:Bao-Tian Wang , Rong-Wu Li
来源:[J].Journal of Nuclear Materials(IF 1.211), 2010, Vol.408 (2), pp.136-141Elsevier
摘要:Abstract(#br)Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory. The calculated electro...

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