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在“Elsevier电子期刊”中，命中：13,059条，耗时：0.0669958 秒

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1.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

2.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

3.Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

作者：Michael R. Fellinger^a ; ^{mfelling@illinois.edu" class="auth_mail" title="E-mail the corresponding author} ; Louis G. Hector Jr.^b ; Dallas R. Trinkle^a

关键词：Lattice parameters ; Elastic constants ; Solutes ; Iron ; Steel ; Ferrite ; Ab initio

刊名：Computational Materials Science

出版年：2017

4.Ab initio calculations for the first-positive bands of N₂

作者：Chao Ni^a ; ^b ; Junxia Cheng^b ; Xinlu Cheng^b ; ^{chengxl@scu.edu.cn}

关键词：Nitrogen molecules ; Ab initio ; Einstein A coefficient ; Transition dipole moment ; High temperature ; Absolute intensities

刊名：Journal of Molecular Spectroscopy

出版年：2017

5.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

6.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

7.Magnetism of coherent Co and Ni thin films on Cu(111) and Au(111) substrates: An ab initio study

作者：Martin Zelený ; ; ^{zeleny@fme.vutbr.cz" class="auth_mail" title="E-mail the corresponding author} ; Ivo Dlouhý

关键词：Thin films ; Magnetic anisotropy ; Ab initio calculations ; fcc&ndash ; hcp transformation

刊名：Journal of Magnetism and Magnetic Materials

出版年：2017

8.Ab initio molecular dynamics study of lithium diffusion in tetragonal Li₇La₃Zr₂O₁₂

作者：B. Andriyevsky^a ; ^b ; ^{bohdan.andriyevskyy@tu.koszalin.pl" class="auth_mail" title="E-mail the corresponding author} ; K. Doll^b ; ^c ; T. Jacob^b ; ^d

关键词：Inorganic compounds ; ab initio calculations ; Molecular dynamics ; Diffusion ; Transport properties

刊名：Materials Chemistry & Physics

出版年：2017

9.Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles calculations

作者：Olivia Pavlic^a ; ^{ompavlic@mix.wvu.edu" class="auth_mail" title="E-mail the corresponding author} ; Wilfredo Ibarra-Hernandez^a ; Irais Valencia-Jaime^a ; ^b ; Sobhit Singh^a ; Guillermo Avendañ ; o-Franco^a ; Dierk Raabe^c ; Aldo H. Romero^a

关键词：ab initio calculations ; Elastic properties ; Magnesium ; Lithium ; Crystal structure

刊名：Journal of Alloys and Compounds

出版年：2017

10.Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF₃ (X = K, Rb, Cs) cubic perovskites

作者：Li Li^a ; ^b ; Y.-J. Wang^a ; ^b ; D.-X. Liu^a ; C.-G. Ma^a ; M.G. Brik^a ; ^c ; ^d ; ^{mikhail.brik@ut.ee} ; A. Suchocki^a ; ^b ; ^e ; M. Piasecki^d ; A.H. Reshak^f ; ^g

关键词：Perovskites ; ab initio calculations ; Electronic structure ; Elastic and thermodynamic properties

刊名：Materials Chemistry and Physics

出版年：2017

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