First-principles study of monolayer MoS2 with deficient and excessive Mon and Sn (n=−3→3) clusters on 5×5 supercells (English)
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- New search for: Wu, Z.
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In:
COMPUTATIONAL MATERIALS SCIENCE
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121
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124-130
;
2016
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ISSN:
- Article (Journal) / Print
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Title:First-principles study of monolayer MoS2 with deficient and excessive Mon and Sn (n=−3→3) clusters on 5×5 supercells
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Contributors:
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Published in:COMPUTATIONAL MATERIALS SCIENCE ; 121 ; 124-130
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Publisher:
- New search for: Elsevier Science B.V., Amsterdam.
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Publication date:2016-01-01
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Size:7 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 620.1 / 510
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Table of contents – Volume 121
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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First-principles study of the effect of boron on grain boundary in NiAlJi, Fan / Ma, Shang-Yi / Xin, Tong-Zheng / Wang, Shao-Qing et al. | 2016
- 6
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Phase-field study of the pattern formation in Al–Ag–Cu under the influence of the melt concentrationSteinmetz, Philipp / Kellner, Michael / Hötzer, Johannes / Dennstedt, Anne / Nestler, Britta et al. | 2016
- 14
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Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructuresYu, Hui-Chia / Choe, Min-Ju / Amatucci, Glenn G. / Chiang, Yet-Ming / Thornton, K. et al. | 2016
- 23
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Accelerated molecular dynamics simulations for characterizing plastic deformation in crystalline materials with cracksChakraborty, Subhendu / Zhang, Jiaxi / Ghosh, Somnath et al. | 2016
- 35
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Abaqus implementation of monolithic and staggered schemes for quasi-static and dynamic fracture phase-field modelLiu, Guowei / Li, Qingbin / Msekh, Mohammed A. / Zuo, Zheng et al. | 2016
- 48
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Electronic structures and magnetism of YM2Ge2 (M=Mn–Cu): Ge-hight dependent magnetic ordering in YFe2Ge2Wang, Guangtao / Shi, Xianbiao et al. | 2016
- 54
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First principles study on the electronic, elastic and vibrational properties of marcasite-type OsP2Lv, Zhen-Long / Cui, Hong-Ling / Wang, Hui / Ji, Guang-Fu et al. | 2016
- 61
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Effects of epitaxial strains on spontaneous polarizations and band gaps of alkaline-earth-metal oxides MO (M=Mg, Ca, Sr, Ba)Yang, Xiong / Wang, Ying / Yan, Huiyu / Chen, Yifei et al. | 2016
- 67
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Development of n-body expansion interatomic potentials and its application for VLipnitskii, A.G. / Saveliev, V.N. et al. | 2016
- 79
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Electronic band alignment at CuGaS2 chalcopyrite interfacesCastellanos Águila, J.E. / Palacios, P. / Conesa, J.C. / Arriaga, J. / Wahnón, P. et al. | 2016
- 86
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First-principles calculations of generalized-stacking-fault-energy of Co-based alloysAchmad, Tria Laksana / Fu, Wenxiang / Chen, Hao / Zhang, Chi / Yang, Zhi-Gang et al. | 2016
- 97
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Phonon spectral energy density analysis of solids: The point reduction in the first Brillouin zone of FCC crystals and a case study on solid argonWang, Zuyuan / Ruan, Xiulin et al. | 2016
- 106
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The role of non-hydrostatic stresses in phase transitions in boron carbideKorotaev, Pavel / Pokatashkin, Pavel / Yanilkin, Aleksey et al. | 2016
- 113
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Feasibility of crystalline isostructural X2Sb2Te5 (X=Ge, Si) phase change materials in memory storage devices: First principles calculationsTalreja, Sonal / Sharma, Khushboo / Ahuja, B.L. et al. | 2016
- 119
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A novel approach to the electronic structure and surface composition investigations of tin-oxygen system materials by means of X-ray absorption spectroscopy combined with ab initio calculationsManyakin, M.D. / Kurganskii, S.I. / Dubrovskii, O.I. / Chuvenkova, O.A. / Domashevskaya, E.P. / Ryabtsev, S.V. / Ovsyannikov, R. / Turishchev, S.Yu. et al. | 2016
- 124
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First-principles study of monolayer MoS2 with deficient and excessive Mon and Sn (n =−3→3) clusters on 5×5 supercellsWu, Zhaolong / Wang, Yuyi / Ye, Yuezhen / Feng, Jinming / Zhang, Meng / Luo, Youhua / He, Liming / Cao, Wei et al. | 2016
- 131
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Grain size dependence of the martensite morphology – A phase-field studyCui, Shushan / Cui, Yanguang / Wan, Jianfeng / Rong, Yonghua / Zhang, Jihua et al. | 2016
- 143
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Modeling and simulation of microcrack propagation behavior under shear stress using phase-field-crystalHu, Shi / Chen, Zheng / Peng, Ying-Ying / Liu, Yun-Jin / Guo, Liu-Yang et al. | 2016
- 151
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Effects of hydrogen adsorption on the fracture properties of grapheneTabarraei, Alireza / Wang, Xiaonan / Jia, Dan et al. | 2016
- 159
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Adsorption and migration behaviours of Nb–C atoms on clean diamond (001) surface: A first principles studyLiu, Xuejie / Li, Wenjuan / Ren, Yuan / Luo, Hao / Xia, Qing / Tan, Xin / Sun, Shiyang et al. | 2016
- 167
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C15 NbCr2 Laves phase with mechanical properties beyond Pugh’s criterionLong, Qianxin / Nie, Xiaowu / Shang, Shun-Li / Wang, Jianchuan / Du, Yong / Jin, Zhanpeng / Liu, Zi-Kui et al. | 2016
- 174
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Insight into the electronic and magnetic properties of TiO2 (101) surfaces with adsorbed water and ethanol moleculesLiu, Yanyu / Zhou, Wei / Sun, Lili / Liang, Yinghua / Wu, Ping et al. | 2016
- 182
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Time-dependent creep behavior of Al–SiC functionally graded beams under in-plane thermal loadingGolmakaniyoon, Sahar / Akhlaghi, Farshad et al. | 2016
- 191
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Charge-transfer modified embedded-atom method for manganese oxides: Nanostructuring effects on MnO2 nanorodsKong, Fantai / Longo, Roberto C. / Zhang, Hengji / Liang, Chaoping / Zheng, Yongping / Cho, Kyeongjae et al. | 2016
- 204
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Inconsistencies in modelling interstitials in FeCr with empirical potentialsKlaver, T.P.C. / del Rio, E. / Bonny, G. / Eich, S.M. / Caro, A. et al. | 2016
- 209
-
Grain size distribution under simultaneous grain boundary migration and grain rotation in two dimensionsEsedoḡlu, Selim et al. | 2016
- 217
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A micro–macro homogenization scheme for elastic composites containing high volume fraction multi-shape inclusionsParsaee, A. / Shokrieh, M.M. / Mondali, M. et al. | 2016
- 225
-
Density functional theory calculations of the nitrogen-rich energetic compound 3,4-diamino-1,2,4-triazolium 1-aminotetrazol-5-oneateWang, Wen-Peng / Liu, Fu-Sheng / Liu, Qi-Jun / Wang, Yi-Gao / Liu, Zheng-Tang et al. | 2016
- 232
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Theoretical insight into the temperature-dependent acetonitrile (ACN) solvent effect on the diacetone diperoxide (DADP)/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) cocrystallizationGao, Hong-fei / Zhang, Shu-hai / Ren, Fu-de / Gou, Rui-jun / Wu, Chun-lei et al. | 2016
- 240
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Transition states energies for catalytic hydrodesulfurization reaction in Co9S8/MoS2 theoretical interface using computer-assisted simulationsGonzalez, Gabriel A. / Alvarado, Manuel / Ramos, Manuel A. / Berhault, Gilles / Chianelli, Russell R. et al. | 2016
- 248
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Ag diffusion in SiC high-energy grain boundaries: Kinetic Monte Carlo study with first-principle calculationsKo, Hyunseok / Deng, Jie / Szlufarska, Izabela / Morgan, Dane et al. | 2016
- IFC
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IFC| 2016