A first-principles study of the mechanical properties of AlN with Raman verification (English)
- New search for: Dai, Yiquan
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- https://orcid.org/0000-0002-7726-6371
- New search for: Wang, Weihui
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- New search for: Wen, Xiaodong
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- New search for: Liu, Sheng
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In:
Computational Materials Science
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112
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342-346
;
2015
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ISSN:
- Article (Journal) / Electronic Resource
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Title:A first-principles study of the mechanical properties of AlN with Raman verification
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Contributors:Dai, Yiquan ( author ) / Wang, Weihui ( author ) / Gui, Chengqun ( author ) / Wen, Xiaodong ( author ) / Peng, Qing ( author ) / Liu, Sheng ( author )
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Published in:Computational Materials Science ; 112 ; 342-346
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2015-09-12
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Size:5 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 112
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
-
Properties of armchair ZnTe nanotubes: A density functional studyDas, Monoj / Gupta, Bikash C. et al. | 2015
- 8
-
Stability and electronic structure of MgAl2O4(111) surfaces: A first-principles studyLi, Xiao / Hui, Qun / Shao, Dong-Yuan / Chen, Jing-Jing / Li, Chun-Mei / Cheng, Nan-Pu et al. | 2015
- 18
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Solute–grain boundary interaction and segregation formation in Al: First principles calculations and molecular dynamics modelingKarkina, L.E. / Karkin, I.N. / Kuznetsov, A.R. / Razumov, I.K. / Korzhavyi, P.A. / Gornostyrev, Yu.N. et al. | 2015
- 27
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The typical manners of dynamic crack propagation along the metal/ceramics interfaces: A molecular dynamics studyZhou, Yanguang / Yang, Weiwei / Hu, Ming / Yang, Zhenyu et al. | 2015
- 34
-
First-principles investigation of the magnetic structures and pressure-induced magnetic phase transition in magnetocaloric MnRhAsZhang, Yuemei / Miller, Gordon J. et al. | 2015
- 39
-
Structural, electronic and optical properties of Zn0.5Cr0.5S from first-principlesYin, Zhu-Hua / Zhang, Jian-Min / Xu, Ke-Wei et al. | 2015
- 44
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Validation of a novel higher-order multi-phase-field model for grain-growth simulations using anisotropic grain-boundary propertiesMiyoshi, Eisuke / Takaki, Tomohiro et al. | 2015
- 52
-
A first principles study of cohesive, elastic and electronic properties of binary Fe–Zr intermetallicsAli, Kawsar / Arya, A. / Ghosh, P.S. / Dey, G.K. et al. | 2015
- 67
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In-silico design of a new energetic material—1-Amino-5-nitrotetrazole with high energy and densityZhou, S.Y. / Yin, S.W. / Lai, W.P. / Liu, Y.Z. / Wang, Y. et al. | 2015
- 75
-
Gupta potentials for five HCP rare earth metalsLi, Xiaojie / Fu, Jie / Qin, Ying / Hao, Shengzhi / Zhao, Jijun et al. | 2015
- 80
-
The non-equilibrium crystallization of Cu3Au with cooling rate near criticalityChen, Gang / Wang, ChuanJie / Zhang, Peng et al. | 2015
- 87
-
Strained phonon–phonon scattering in carbon nanotubesChu, Yanbiao / Gautreau, Pierre / Ragab, Tarek / Basaran, Cemal et al. | 2015
- 92
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Magnetic and structural properties of single 3d transition metals adsorbed on corannulene: A density functional theory studyAfshar, Mahdi / Shokri, Asiye / Darabi, Adeleh et al. | 2015
- 96
-
Diffusion properties of Fe–C systems studied by using kinetic activation–relaxation techniqueRestrepo, Oscar A. / Mousseau, Normand / El-Mellouhi, Fedwa / Bouhali, Othmane / Trochet, Mickaël / Becquart, Charlotte S. et al. | 2015
- 107
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Minimum thermal conductivity in periodically twinned SrTiO3Li, Weixuan / Chen, Xiang / Zheng, Zexi / Chen, Youping et al. | 2015
- 113
-
Effect of strain on the optical properties of LaNiO3: A first-principle studyMisra, D. / Kundu, T.K. et al. | 2015
- 120
-
Molecular dynamics study on atomic elastic stiffness at mode I crack tip in Si: Precursor instability in their eigenvalue before crack propagationYashiro, K. et al. | 2015
- 128
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A nucleation algorithm for the coupled conserved–nonconserved phase field modelJokisaari, A.M. / Permann, C. / Thornton, K. et al. | 2015
- 139
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Computational modeling of structure formation during dielectrophoresis in particulate compositesGutiérrez, M.A. / Khanbareh, H. / van der Zwaag, S. et al. | 2015
- 147
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A simple faceting model for the interfacial and cleavage energies of grain boundaries in the complete boundary plane orientation spaceBanadaki, Arash Dehghan / Patala, Srikanth et al. | 2015
- 161
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Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulationXu, Guangji / Wang, Hao et al. | 2015
- 170
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Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytesXue, Sha / Liu, Yingdi / Dang, Hongli / Li, Yaping / Teeters, Dale / Crunkleton, Daniel W. / Wang, Sanwu et al. | 2015
- 175
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Molecular dynamics simulation of nanoindentation of nanocrystalline Al/Ni multilayersChamani, M. / Farrahi, G.H. / Movahhedy, M.R. et al. | 2015
- 185
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The compensational boundary method to calculate the projected contact area of nanoindentation in atomistic simulationsXu, Zhenhai / Zhao, Yihui / Yuan, Lin / Qin, Yi / Chen, Mingjun / Shan, Debin et al. | 2015
- 193
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A large-scale simulation method on complex ternary Li–Mn–O compounds for Li-ion battery cathode materialsKong, Fantai / Zhang, Hengji / Longo, Roberto C. / Lee, Byeongchan / Yeon, Dong-Hee / Yoon, Jaegu / Park, Jin-Hwan / Doo, Seok-Gwang / Cho, Kyeongjae et al. | 2015
- 205
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Simulation of compression behavior and strain-rate effect for aluminum foam sandwich panelsDou, Renjun / Qiu, Sawei / Ju, Yan / Hu, Yuebo et al. | 2015
- 210
-
The electronic and the magnetic properties of Mn doped wurtzite CdS: First-principles calculationsNabi, Azeem et al. | 2015
- 219
-
Atomistic modeling of the effect of calcium on the yield surface of nanopolycrystalline magnesium-based alloysReddy, Raghuram / Groh, Sébastien et al. | 2015
- 230
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An efficient MultiGrid solver for the 3D simulation of composite materialsGu, Hanfeng / Réthore, Julien / Baietto, Marie-Christine / Sainsot, Philippe / Lecomte-Grosbras, Pauline / Venner, Cornelis H. / Lubrecht, Antonius A. et al. | 2015
- 238
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Density function theoretical and experimental study of NH3 +NOx adsorptions on MnOx/TiO2 surfaceZhang, Liangjing / Cui, Suping / Guo, Hongxia / Ma, Xiaoyu / Lu, Wei et al. | 2015
- 245
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Phase field modelling of microstructural evolution during the quenching and partitioning treatment in low-alloy steelsMecozzi, M.G. / Eiken, J. / Santofimia, M.J. / Sietsma, J. et al. | 2015
- 257
-
Electron tunneling in Fe/KNbO3/Fe multiferroic tunnel junctionsZhang, Hu / Dai, Jian-Qing / Song, Yu-Min et al. | 2015
- 263
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The effects of uniaxial and biaxial strain on the electronic structure of germaniumSakata, Kaoruho / Magyari-Köpe, Blanka / Gupta, Suyog / Nishi, Yoshio / Blom, Anders / Deák, Peter et al. | 2015
- 269
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Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistryKuzubov, Alexander A. / Avramov, Pavel V. / Nikolaeva, Kristina M. / Mikhaleva, Natalya S. / Kovaleva, Evgenia A. / Kuklin, Artem V. / Fedorov, Alexander S. et al. | 2015
- 276
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Impact of segregated interstitials on structures and energies of tilt grain boundaries in MoNovoselov, I.I. / Yanilkin, A.V. et al. | 2015
- 282
-
Wave propagation in fluid-conveying viscoelastic carbon nanotubes based on nonlocal strain gradient theoryLi, Li / Hu, Yujin et al. | 2015
- 289
-
Initiation, evolution, and saturation of coupled grain boundary motion in nanocrystalline materialsWang, Peng / Yang, Xinhua / Peng, Di et al. | 2015
- 297
-
Electric field and strain tunable electronic structures in monolayer Black PhosphorusCao, Tengfei / Li, Xibo / Liu, Limin / Zhao, Jijun et al. | 2015
- 304
-
Three-dimensional mesoscopic modeling of equiaxed dendritic solidification of a binary alloySouhar, Youssef / De Felice, Valerio F. / Beckermann, Christoph / Combeau, Hervé / Založnik, Miha et al. | 2015
- 318
-
Ab initio investigations of the phase stability in group IVB and VB transition metal carbidesYu, Xiao-Xiang / Weinberger, Christopher R. / Thompson, Gregory B. et al. | 2015
- 327
-
The interaction of H2 with multidecker C6− nBnH6Sc (n =0–6) complexesTang, Fei / Jia, Jianfeng / Wu, Hai-Shun et al. | 2015
- 333
-
Nonequilibrium free-energy calculation of solids using LAMMPSFreitas, Rodrigo / Asta, Mark / de Koning, Maurice et al. | 2015
- 342
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A first-principles study of the mechanical properties of AlN with Raman verificationDai, Yiquan / Wang, Weihui / Gui, Chengqun / Wen, Xiaodong / Peng, Qing / Liu, Sheng et al. | 2015
- 347
-
Effect of ternary additions to structural properties of NiTi alloysSingh, Navdeep / Talapatra, Anjana / Junkaew, Anchalee / Duong, Thien / Gibbons, Sean / Li, Shengyen / Thawabi, Hassan / Olivos, Emmi / Arróyave, Raymundo et al. | 2015
- 356
-
Characterizing nanotube–polymer interaction using molecular dynamics simulationRafiee, Roham / Mahdavi, Mohammad et al. | 2015
- 364
-
Material synthesis and design from first principle calculations and machine learningTakahashi, Keisuke / Tanaka, Yuzuru et al. | 2015
- 368
-
TE Design Lab: A virtual laboratory for thermoelectric material designGorai, Prashun / Gao, Duanfeng / Ortiz, Brenden / Miller, Sam / Barnett, Scott A. / Mason, Thomas / Lv, Qin / Stevanović, Vladan / Toberer, Eric S. et al. | 2015
- 377
-
Band structure modulation in MoS2 multilayers and heterostructures through electric field and strainLanzillo, Nicholas A. / O’Regan, Terrance P. / Nayak, Saroj K. et al. | 2015
- 383
-
Molecular dynamics studies on the correlation of undercoolability and thermophysical properties of liquid Ni–Al alloysXia, Y. / Li, C.H. / Luan, Y.W. / Han, X.J. / Li, J.G. et al. | 2015
- 395
-
Extension of the NRL tight-binding method to include f orbitals and applications in Th, Ac, La and YbDurgavich, Joel / Sayed, Shereef / Papaconstantopoulos, Dimitrios et al. | 2015
- 405
-
PrefaceGong, Xin-Gao / Wang, En-Ge et al. | 2015
- 406
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CALYPSO structure prediction method and its wide applicationWang, Hui / Wang, Yanchao / Lv, Jian / Li, Quan / Zhang, Lijun / Ma, Yanming et al. | 2015
- 416
-
The novel electronic and magnetic properties in 5d transition metal oxides systemDu, Yongping / Wan, Xiangang et al. | 2015
- 428
-
First-principles investigations on the Berry phase effect in spin–orbit coupling materialsFeng, Wanxiang / Liu, Cheng-Cheng / Liu, Gui-Bin / Zhou, Jin-Jian / Yao, Yugui et al. | 2015
- 448
-
Microscopic mechanism of spin-order induced improper ferroelectric polarizationWang, P.S. / Lu, X.Z. / Gong, X.G. / Xiang, H.J. et al. | 2015
- 459
-
Orbital physics in transition-metal oxides from first-principlesWu, Hua et al. | 2015
- 467
-
Theoretical studies of all-electric spintronics utilizing multiferroic and magnetoelectric materialsTong, Wen-Yi / Fang, Yue-Wen / Cai, Jia / Gong, Shi-Jing / Duan, Chun-Gang et al. | 2015
- 478
-
Recent progresses in real-time local-basis implementation of time dependent density functional theory for electron–nucleus dynamicsMa, Wei / Zhang, Jin / Yan, Lei / Jiao, Yang / Gao, Yi / Meng, Sheng et al. | 2015
- 487
-
Modeling and simulation of helium behavior in tungsten: A first-principles investigationZhou, Hong-Bo / Li, Yu-Hao / Lu, Guang-Hong et al. | 2015
- 492
-
Recent advances in computational studies of organometallic sheets: Magnetism, adsorption and catalysisZhu, Guizhi / Sun, Qiang et al. | 2015
- 503
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Large-scale ab initio simulations based on systematically improvable atomic basisLi, Pengfei / Liu, Xiaohui / Chen, Mohan / Lin, Peize / Ren, Xinguo / Lin, Lin / Yang, Chao / He, Lixin et al. | 2015
- 518
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First-principles study of two-dimensional van der Waals heterojunctionsHu, Wei / Yang, Jinlong et al. | 2015
- 527
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Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulationsLiu, Lizhao / Zhang, Junfeng / Gao, Haili / Wang, Lu / Jiang, Xue / Zhao, Jijun et al. | 2015
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IFC| 2015