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在“Elsevier电子期刊”中，命中：14,695条，耗时：0.1159452 秒

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1.GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials

作者：Markus Eisenbach^a ; ^{eisenbachm@ornl.gov} ; Jeff Larkin^b ; Justin Lutjens^b ; Steven Rennich^b ; James H. Rogers^a

关键词：First-principles ; Monte-Carlo ; Phase transitions

刊名：Computer Physics Communications

出版年：2017

2.High-performance thermal sensitive W-doped VO₂(B) thin film and its identification by first-principles calculations

作者：Dongyun Wan^a ; Ping Xiong^a ; Lanli Chen^a ; Siqi Shi^a ; ^b ; ^{sqshi@shu.edu.cn} ; Ahmad Ishaq^c ; Hongjie Luo^a ; ^b ; Yanfeng Gao^a ; ^{yfgao@shu.edu.cn}

关键词：VO2(B) thin films ; Tungsten doping ; Uncooled infrared (IR) detector ; First principles study

刊名：Applied Surface Science

出版年：2017

3.The helium effect at grain boundaries in Fe-Cr alloys: A first-principles study

作者：M.R. Zemła^a ; ^{marcin.zemla@wimpw.edu.pl} ; J.S. Wró ; bel^a ; T. Wejrzanowski^a ; D. Nguyen-Manh^b ; K.J. Kurzydłowski^a

关键词：First-principles calculations ; Iron-chromium ; Grain boundary ; Helium segregation ; Magnetic properties

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

出版年：2017

4.First-principles study on doping effect of B in NbSi₂ with C40 structure

作者：Xia Wang^a ; Lan Wang^a ; Yong Pan^a ; ^{panyong10@mails.jlu.edu.cn} ; Yuxiang Chen^b ; Shengchuang Shi^a ; Duo Hou^b

关键词：Nb&ndash ; Si based alloys ; Brittle-to-ductile transition ; Elastic modulus ; First-principles calculations

刊名：Vacuum

出版年：2017

5.First-principles study of coherent interfaces of Laves-phase MgZn₂ and stability of thin MgZn₂ layers in Mg-Zn alloys

作者：Xiao-Di Li ; Hai-Tao Ma ; Zhong-Hua Dai ; Yi-Chen Qian ; Li-Juan Hu ; Yao-Ping Xie ; ^{ypxie@shu.edu.cn}

关键词：Mg alloys ; Precipitates ; Laves-phase MgZn2 ; Orientation relationships ; First-principles calculations

刊名：Journal of Alloys and Compounds

出版年：2017

6.Iodate in calcite and vaterite: Insights from synchrotron X-ray absorption spectroscopy and first-principles calculations

作者：J. Podder^a ; J. Lin^a ; W. Sun^a ; S.M. Botis^a ; J. Tse^b ; N. Chen^c ; Y. Hu^c ; D. Li^d ; J. Seaman^e ; Y. Pan^a ; ^{yuanming.pan@usask.ca}

关键词：Radionuclides ; Calcite ; Vaterite ; Iodate ; Synchrotron XAS ; First-principles calculations

刊名：Geochimica et Cosmochimica Acta

出版年：2017

7.Adhesion strength and stability of TiB₂/TiC interface in composite coatings by first principles calculation

作者：Hui-hui Xiong^a ; ^b ; ^{xionghui8888@126.com} ; Hui-ning Zhang^a ; Jian-hong Dong^a

关键词：First-principles calculation ; TiC/TiB2 interface ; Composite coating ; Adhesion strength ; Interfacial energy

刊名：Computational Materials Science

出版年：2017

8.First-principles study of Frenkel pair recombination in tungsten

作者：Shi-Yao Qin ; Shuo Jin ; ^{jinshuo@buaa.edu.cn} ; Yu-Hao Li ; Hong-Bo Zhou ; Ying Zhang ; Guang-Hong Lu

关键词：Frenkel pair ; Recombination ; Tungsten ; First-principles

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

出版年：2017

9.First-principles investigation of the energetics of point defects at a grain boundary in tungsten

作者：Jun Chai ; Yu-Hao Li ; Liang-Liang Niu ; Shi-Yao Qin ; Hong-Bo Zhou ; ^{hbzhou@buaa.edu.cn} ; Shuo Jin ; Ying Zhang ; Guang-Hong Lu

关键词：Tungsten ; Grain boundary ; Point defects ; First-principles

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

出版年：2017

10.Effects of alloying elements concentrations and temperatures on the stacking fault energies of Co-based alloys by computational thermodynamic approach and first-principles calculations

作者：Tria Laksana Achmad^a ; ^b ; Wenxiang Fu^a ; Hao Chen^a ; Chi Zhang^a ; Zhi-Gang Yang^a ; ^{zgyang@mail.tsinghua.edu.cn}

关键词：Stacking fault energy (SFE) ; Cobalt-based alloys ; Computational thermodynamic approach ; First-principles density-functional-theory (DFT) ; Quasi-harmonic approximation (QHA)

刊名：Journal of Alloys and Compounds

出版年：2017

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