Generating derivative superstructures for systems with high configurational freedom (English)
- New search for: Morgan, Wiley S.
- New search for: Hart, Gus L.W.
- New search for: Forcade, Rodney W.
- New search for: Morgan, Wiley S.
- New search for: Hart, Gus L.W.
- New search for: Forcade, Rodney W.
In:
Computational Materials Science
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136
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144-149
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2017
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Generating derivative superstructures for systems with high configurational freedom
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Contributors:
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Published in:Computational Materials Science ; 136 ; 144-149
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2017-04-16
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Size:6 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 136
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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The magnetoresistance effect and spin-polarized photocurrent of zigzag graphene-graphyne nanoribbon heterojunctionsLi, Ying / Ma, Zhiyuan / Song, Xianjiang / Yang, Zhi / Xu, Li-Chun / Liu, Ruiping / Li, Xiuyan / Liu, Xuguang / Hu, Dianyin et al. | 2017
- 12
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First-principle study of graphyne-like BN sheet: Electronic structure and optical propertiesZhang, Yanni / Yun, Jiangni / Wang, Keyun / Chen, Xuhui / Yang, Zhi / Zhang, Zhiyong / Yan, Junfeng / Zhao, Wu et al. | 2017
- 20
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Generation of 3D polycrystalline microstructures with a conditioned Laguerre-Voronoi tessellation techniqueFalco, Simone / Jiang, Jiawei / De Cola, Francesco / Petrinic, Nik et al. | 2017
- 29
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Data mining assisted materials design of layered double hydroxide with desired specific surface areaHu, Biao / Lu, Kailiang / Zhang, Qing / Ji, Xiaobo / Lu, Wencong et al. | 2017
- 36
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Mechanistic study of bending creep behaviour of bicrystal nanobeamVijay Reddy, K. / Meraj, Md. / Pal, Snehanshu et al. | 2017
- 44
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Synergistic effect of nitrogen and sulfur co-doped graphene as efficient metal-free counter electrode for dye-sensitized solar cells: A first-principle studyLiu, Yang / Wang, Yanxiang / Zheng, Xiaonan / Wang, Ya et al. | 2017
- 52
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Investigation on mechanical properties of polycrystalline W nanowireSaha, Sourav / Abdul Motalab, Mohammad / Mahboob, Monon et al. | 2017
- 60
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Molecular dynamics simulations of water flow enhancement in carbon nanochannelsLi, Wen / Wang, Wensen / Zheng, Xin / Dong, Zihan / Yan, Youguo / Zhang, Jun et al. | 2017
- 67
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Multi-phase-field simulation of cyclic phase transformation in Fe-C-Mn and Fe-C-Mn-Si alloysSegawa, Masahito / Yamanaka, Akinori / Nomoto, Sukeharu et al. | 2017
- 76
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AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltoniansSupka, Andrew R. / Lyons, Troy E. / Liyanage, Laalitha / D’Amico, Pino / Al Rahal Al Orabi, Rabih / Mahatara, Sharad / Gopal, Priya / Toher, Cormac / Ceresoli, Davide / Calzolari, Arrigo et al. | 2017
- 85
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Carbon nanotubes as reinforcement in composites: A review of the analytical, numerical and experimental approachesImani Yengejeh, Sadegh / Kazemi, Seyedeh Alieh / Öchsner, Andreas et al. | 2017
- 102
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Potential application of multilayer n-type tungsten diselenide (WSe2) sheet as transparent conducting electrode in silicon heterojunction solar cellTiwari, Pranjala / Patel, Kamlesh / Krishnia, Lucky / Kumari, Reetu / Tyagi, Pawan K. et al. | 2017
- 109
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Continuum modeling of surface roughening in heteroepitaxial structures based on phase field theoryWang, Liyuan / Liu, Zhanli / Zhuang, Zhuo et al. | 2017
- 118
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Design and synthesis of biodegradable antiscalant based on MD simulation of antiscale mechanism: A case of itaconic acid-epoxysuccinate copolymerShi, Wenyan / Xu, Wei / Cang, Hui / Yan, Xiuhua / Shao, Rong / Zhang, Yuehua / Xia, Mingzhu et al. | 2017
- 126
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Effects of terminated atoms, porosity and drilling orientations on the band structure of porous siliconZhang, Kaiqi / Xu, Ruiping / Zhen, Congmian / Wu, Ying / Li, Guoke / Ma, Li / Hou, Denglu et al. | 2017
- 133
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GPU-accelerated three-dimensional phase-field simulation of dendrite growth in a nickel-based superalloyYang, Cong / Xu, Qingyan / Liu, Baicheng et al. | 2017
- 144
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Generating derivative superstructures for systems with high configurational freedomMorgan, Wiley S. / Hart, Gus L.W. / Forcade, Rodney W. et al. | 2017
- 150
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The distribution of excess carriers and their effects on water dissociation on rutile (110) surfaceWen, Bo / Zhang, Le / Wang, Da / Lang, Xiufeng et al. | 2017
- 157
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Works of separation for (0001)ZnO|(111)ZrO2 interfaces: A first-principle studySun, Wenming / Zhang, Liang / Huang, Xingye / Liu, Jing / Wang, Hong / Bu, Yuxiang et al. | 2017
- 163
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Modeling and simulation of dynamic recrystallization behaviors of magnesium alloy AZ31B using cellular automaton methodChen, Ming-Song / Yuan, Wu-Quan / Li, Hong-Bin / Zou, Zong-Huai et al. | 2017
- 173
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DFT study of the interactions of H2O, O2 and H2O+O2 with TiO2 (101) surfaceDu, Zheng / Zhao, Cuihua / Chen, Jianhua / Zhang, Dongyun et al. | 2017
- 181
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Mechanical properties of penta-graphene, hydrogenated penta-graphene, and penta-CN2 sheetsLe, Minh-Quy et al. | 2017
- 191
-
Phonon spectrum and thermodynamic properties of LaCoO3 based on first-principles theoryWang, Xiao / Han, Ye / Song, Xiaojie / Liu, Weihui / Cui, Hongzhi et al. | 2017
- 198
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Theoretical study of electronic transport properties of lead nanowires doped with siliconZhang, Lishu / Dai, Xinyue / Zhou, Yi / Zhao, Zhenyang / Yin, Longwei / Li, Hui et al. | 2017
- 207
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First principle study of V-implantation in highly-doped silicon materialsGarcía, Gregorio / Casanova-Páez, Marcos / Palacios, Pablo / Menéndez-Proupin, Eduardo / Wahnón, Perla et al. | 2017
- 216
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Mixed-mode fracture toughness evaluation of a copper single crystal using atomistic simulationsCui, Cheng Bin / Lee, Gi Hun / Beom, Hyeon Gyu et al. | 2017
- 223
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An effective constitutive model for polycrystalline ferroelectric ceramics: Theoretical framework and numerical examplesTan, Wei Lin / Kochmann, Dennis M. et al. | 2017
- 238
-
Mechanical stability and superconductivity of PbO-type phase of thorium monocarbide at high pressureYan, Yan / Wang, Fangxu / Wang, Lili / Chen, Rui / Lv, Jian et al. | 2017
- 243
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A numerical model coupling diffusion and grain growth in nanocrystalline materialsZhao, Jingyi / Wang, G.-X. / Ye, Chang / Dong, Yalin et al. | 2017
- 253
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Frictional properties of multi-asperity surfaces at the nanoscaleSanthapuram, Raghuram R. / Nair, Arun K. et al. | 2017
- 264
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A phase field model coupled with pressure-effect-embedded thermodynamic modeling for describing microstructure and microsegregation in pressurized solidification of a ternary magnesium alloyShang, Shan / Han, Zhiqiang / Sun, Weihua / Luo, Alan A. et al. | 2017
- 271
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Structural properties and mechanical stability of lithium-ion based materials. A theoretical studyZulueta, Yohandys A. / Froeyen, Mathy / Nguyen, Minh Tho et al. | 2017
- 280
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Modeling of the bivariate molecular weight distribution-copolymer composition distribution in RAFT copolymerization using probability generating functionsFortunatti, Cecilia / Sarmoria, Claudia / Brandolin, Adriana / Asteasuain, Mariano et al. | 2017
- 297
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Crack detection in lithium-ion cells using machine learningPetrich, Lukas / Westhoff, Daniel / Feinauer, Julian / Finegan, Donal P. / Daemi, Sohrab R. / Shearing, Paul R. / Schmidt, Volker et al. | 2017
- 306
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Modeling of spectral energy density as thermal radiation characteristic on the basis of porous silicon photonic crystalsMin-Dianey, Kossi Aniya Amedome / Zhang, Hao-Chun / M'Bouana, Noé-Landry-Privace / Su, Chengshuai / Xia, Xinlin et al. | 2017
- IFC
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IFC| 2017