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在“Elsevier电子期刊”中，命中：19,959条，耗时：0.0519458 秒

在所有数据库中总计命中：24,609条

1.Composition dependent order-disorder transition in Nd_xZr_1−xO_2−0.5x pyrochlores: A combined structural, calorimetric and ab initio modeling study

作者：S. Finkeldei^a ; ^b ; ^{s.finkeldei@fz-juelich.de} ; Ph. Kegler^a ; ^b ; P.M. Kowalski^a ; ^b ; ^{p.kowalski@fz-juelich.de} ; C. Schreinemachers^a ; ^b ; F. Brandt^a ; ^b ; A.A. Bukaemskiy^a ; ^b ; V.L. Vinograd^a ; ^b ; G. Beridze^a ; ^b ; A. Shelyug^c ; A. Navrotsky^c ; D. Bosbach^a ; ^b

关键词：Pyrochlore ; Order-disorder transition ; High temperature calorimetry ; ab initio thermodynamic modeling ; Weberite

刊名：Acta Materialia

出版年：2017

2.Ab-initio design of 3D carbyne-based material

作者：A. Timoshevskii ; S. Kotrechko ; ^{serkotr@gmail.com} ; Yu Matviychuk

关键词：Carbyne ; Graphene ; Sp-hybridization ; Ab-initio design ; 3D-nanomaterials

刊名：Computational Materials Science

出版年：2017

3.Structural evolution and dynamical properties of Al₂Ag and Al₂Cu liquids studied by experiments and ab initio molecular dynamics simulations

作者：L.H. Xiong^a ; F.M. Guo^b ; X.D. Wang^a ; ^{wangxd@zju.edu.cn} ; Q.P. Cao^a ; D.X. Zhang^c ; Y. Ren^b ; J.Z. Jiang^a ; ^{jiangjz@zju.edu.cn}

关键词：Structural evolution ; Dynamical properties ; Al2Ag and Al2Cu liquid alloys ; X-ray diffraction ; Ab initio molecular dynamics

刊名：Journal of Non-Crystalline Solids

出版年：2017

4.Ab-initio molecular dynamics study of lanthanides in liquid sodium

作者：Xiang Li ; Adib Samin ; Jinsuo Zhang ; ^{zhang.3558@osu.edu}

关键词：Ab-initio molecular dynamics ; Atomic structure ; Electronic density of states ; Diffusion coefficient

刊名：Journal of Nuclear Materials

出版年：2017

5.Phase formation of Nb₂AlC investigated by combinatorial thin film synthesis and ab initio calculations

作者：Lin Shang^a ; Moritz to Baben^a ; ^b ; Konda Gokuldoss Pradeep^a ; Stefanie Sandlö ; bes^c ; Marshal Amalraj^a ; Marcus Hans^a ; ^{hans@mch.rwth-aachen.de" class="auth_mail" title="E-mail the corresponding author} ; Keke Chang^a ; Denis Music^a ; Daniel Primetzhofer^d ; Jochen M. Schneider^a

关键词：Mn+1AXn phases ; Combinatorial magnetron sputtering ; Ab initio calculations ; Elastic property ; Homogeneity range

刊名：Journal of the European Ceramic Society

出版年：2017

6.Ab-initio study of surface segregation in aluminum alloys

作者：Yifa Qin ; ^{yfqin10s@imr.ac.cn} ; Shaoqing Wang

关键词：Aluminum ; Surface segregation ; Ab-initio calculation

刊名：Applied Surface Science

出版年：2017

7.Structural flexibility of DABCO. Ab initio and DFT benchmark study

作者：Anton S. Nizovtsev ; Maxim R. Ryzhikov ; Svetlana G. Kozlova ; ^{sgk@niic.nsc.ru}

关键词：Bicyclo[2.2.2]octane ; Conformations ; Twisting potential ; Ab initio calculations

刊名：Chemical Physics Letters

出版年：2017

8.Ab initio study of interaction of helium with edge and screw dislocations in tungsten

作者：Alexander Bakaev^a ; ^b ; ^c ; ^{bakaev_vic@mail.ru} ; Dmitry Terentyev^a ; Petr Grigorev^a ; ^b ; ^d ; Matthias Posselt^c ; Evgeny E. Zhurkin^b

关键词：Dislocations ; Helium ; Tungsten ; Ab initio

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2017

9.Ab-initio study of hydrogen mobility in the vicinity of MgH₂Mg interface: The role of Ti and TiO₂

作者：Radojka Vujasin^a ; ^{radojka.vujasin@vinca.rs} ; Jasmina Grbović Novaković^a ; ^{jasnag@vinca.rs} ; Nikola Novaković^a ; ^{novnik@vinca.rs} ; Simone Giusepponi^b ; ^{simone.giusepponi@enea.it} ; Massimo Celino^b ; ^{massimo.celino@enea.it}

关键词：Ab&ndash ; initio calculations ; Hydrogen storage ; Hydrogen desorption ; Interfaces ; Dopants ; Oxidation

刊名：Journal of Alloys and Compounds

出版年：2017

10.Phosphorous bonding in PCl₃:H₂O adducts: A matrix isolation infrared and ab initio computational studies

作者：Prasad Ramesh Joshi ; N. Ramanathan ; K. Sundararajan ; K. Sankaran ; ^{ksran@igcar.gov.in}

关键词：Phosphorus bonding ; Ab initio ; Matrix isolation ; AIM analysis ; NBO analysis

刊名：Journal of Molecular Spectroscopy

出版年：2017

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