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中国地质文献-英文(2)	SpringerLink电子期刊(392)	NATURE电子期刊(24)	Elsevier电子期刊(1342)
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在“Elsevier电子期刊”中，命中：1,342条，耗时：0.1099417 秒

在所有数据库中总计命中：2,135条

1.Thermodynamic assessment and first principle calculations of the NaSbSn system

作者：Liya Dreval^a ; ^b ; ^c ; ^{dreval@msiport.com} ; Matthias Zschornak^d ; ^e ; Wolfram Mü ; nchgesang^d ; Olga Fabrichnaya^a ; David Rafaja^a ; Milé ; na L. Martine^f ; ^g ; Lars Giebeler^f ; ^g ; Mykhailo Motylenko^a

关键词：Thermodynamic modeling ; Phase diagrams ; Thermodynamic properties ; Compound energy formalism ; First principle calculations

刊名：Journal of Alloys and Compounds

出版年：2017

2.Vacancy-enhanced mechanism for helium diffusion along Σ7 grain boundary in α-Al₂O₃: A first principle study

作者：Fei Wang^a ; ^b ; Wensheng Lai^a ; ^{wslai@tsinghua.edu.cn} ; Rusong Li^b ; Bin He^b ; Sufen Li^b

关键词：First-principles calculations ; Grain boundary ; Helium ; Diffusion ; Alpha-Al2O3

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

出版年：2017

3.Highly conductive thin films of nonmetal F and B co-doped ZnO on flexible substrates: Experiment and first-principles calculations

作者：Qin Li^a ; ^b ; Liping Zhu^a ; ^b ; ^{zlp1@zju.edu.cn} ; Yaguang Li^a ; ^b ; Xiangyu Zhang^a ; ^b ; Wenzhe Niu^a ; Yanmin Guo^a ; Zhizhen Ye^a ; ^b

关键词：Boron fluorine co-doped ZnO ; Flexible transparent thin film ; Highly conductive ; First principle calculation

刊名：Journal of Alloys and Compounds

出版年：2017

4.First principles calculations of beryllium stability in zirconium surfaces

作者：Abhinav C.P. Jain ; Dallas R. Trinkle ; ^{dtrinkle@illinois.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Zirconium ; Zirconium alloys ; Surface segregation ; Electronic structure ; First-principles calculation

刊名：Acta Materialia

出版年：2017

5.A first-principle investigation of spin-gapless semiconductivity, half-metallicity, and fully-compensated ferrimagnetism property in Mn₂ZnMg inverse Heusler compound

作者：Xiaotian Wang^a ; ^b ; Zhenxiang Cheng^b ; ^{cheng@uow.edu.au" class="auth_mail" title="E-mail the corresponding author} ; Rabah Khenata^c ; Habib Rozale^d ; Jianli Wang^b ; Liying Wang^a ; Ruikang Guo^a ; Guodong Liu^a ; ^{gdliu1978@126.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Fully-compensated ferrimagnetic spin-gapless semiconductors ; Inverse Heusler alloy ; First-principle calculations ; Uniform strain

刊名：Journal of Magnetism and Magnetic Materials

出版年：2017

6.A first-principles study on electronic structures and elastic properties of metal doped α-Fe(N) high nitrogen steel

作者：Ji-chun Yang ; Xiang-jun Liu ; Gui-xiao Jia ; ^{guixiao.jia@163.com} ; Xiao-yang Fu

关键词：First principle ; High nitrogen steel ; Metal nitride ; Electronic structure ; Elastic property

刊名：Journal of Iron and Steel Research, International

出版年：2017

7.First-principles investigation on slip systems and twinnability of TiC

作者：Tengfei Li^a ; Tianmo Liu^a ; ^{tmliu@cqu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Liqiong Zhang^a ; Tao Fu^b ; Hongmei Wei^a

关键词：Generalized stacking fault energy ; Slip system ; Twin ; First-principle calculation

刊名：Computational Materials Science

出版年：2017

8.Surface regulated arsenenes as Dirac materials: From density functional calculations

作者：Junhui Yuan ; Qingxing Xie ; Niannian Yu ; ^{niannianyu@whut.edu.cn} ; Jiafu Wang ; ^{jasper@whut.edu.cn}

关键词：Arsenene ; Dirac material ; Surface regulation ; Electronic structure ; First-principle calculations

刊名：Applied Surface Science

出版年：2017

9.Enhanced hydrogen diffusion in magnesium based hydride induced by strain and doping from first principle study

作者：J. Zhang^a ; ^{zj4343@126.com} ; H. Qu^a ; S. Yan^a ; G. Wu^a ; ^{wug1999@163.com} ; X.F. Yu^a ; P. Peng^b

关键词：Magnesium based hydride ; Dehydrogenation kinetics ; Strain ; Transition metals ; Diffusion energy barrier ; First-principles calculations

刊名：Journal of Alloys and Compounds

出版年：2017

10.Structural and chemical contributions on solubility of silicon and carbon in ferrite studied by first-principles calculations

作者：Jian Yang^a ; ^b ; Xiaolei Xing^a ; Sha Liu^a ; Changchun Zhao^a ; Yue Zhao^c ; Qingxiang Yang^a ; ^{qxyang@ysu.edu.cn}

关键词：Ferrite ; Solubility ; First-principle calculation ; Structural contribution ; Chemical contribution

刊名：Journal of Alloys and Compounds

出版年：2017

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