First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12 (English)
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- New search for: Li, H.
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In:
COMPUTATIONAL MATERIALS SCIENCE
;
53
, 1
;
329-332
;
2012
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ISSN:
- Article (Journal) / Print
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Title:First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12
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Contributors:
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Published in:COMPUTATIONAL MATERIALS SCIENCE ; 53, 1 ; 329-332
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Publisher:
- New search for: Elsevier Science B.V., Amsterdam.
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Publication date:2012-01-01
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Size:4 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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Classification:
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Table of contents – Volume 53, Issue 1
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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Modelling of electroreduction of porous oxides in molten saltOjaghi-Ilkhchi, M. / Assadi, H. et al. | 2011
- 6
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Finite element sintering analysis of metal injection molded copper brown body using thermo-physical data and kineticsMohsin, Ijaz Ul / Lager, Daniel / Hohenauer, Wolfgang / Gierl, Christian / Danninger, Herbert et al. | 2011
- 12
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Free vibrations of single-walled carbon nanotubes in the vicinity of a fully constrained graphene sheetFirouz-Abadi, R.D. / Hosseinian, A.R. et al. | 2011
- 18
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Characterization of Ptn (n =2–12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical studyHeredia, C.L. / Ferraresi-Curotto, V. / López, M.B. et al. | 2011
- 25
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Effects of temperature, size of water droplets, and surface roughness on nanowetting properties investigated using molecular dynamics simulationWu, Cheng-Da / Kuo, Li-Min / Lin, Shiang-Jiun / Fang, Te-Hua / Hsieh, Shy-Feng et al. | 2011
- 31
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Percolation on grain boundary networks: Application to fission gas release in nuclear fuelsMillett, Paul C. et al. | 2011
- 37
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Continuum-molecular modelling of grapheneSamadikhah, Kaveh / Larsson, Ragnar / Bazooyar, Faranak / Bolton, Kim et al. | 2011
- 44
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Nanoscale vibration characterization of multi-layered graphene sheets embedded in an elastic mediumLin, R.M. et al. | 2011
- 53
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Implicit iterative finite element scheme for a strain gradient crystal plasticity model based on self-energy of geometrically necessary dislocationsKametani, Ryushin / Kodera, Kazuki / Okumura, Dai / Ohno, Nobutada et al. | 2011
- 60
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Prediction of the elastic properties of syntactic perforated hollow sphere structuresSulong, Mohd Ayub / Öchsner, Andreas et al. | 2011
- 67
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Can barrier to relative sliding of carbon nanotube walls be measured?Popov, A.M. / Lozovik, Yu.E. / Krivorotov, E.K. et al. | 2011
- 75
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First-principles study of phase transition and elastic properties of XBi (X=Ce, Pr) compoundsFeng, Wenxia / Hu, Haiquan / Xiao, Xiaoguang / Cui, Shouxin / Lv, Zengtao / Zhang, Guiqing / Wu, Cheng et al. | 2011
- 79
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Dislocation density-based modeling of subsurface grain refinement with laser-induced shock compressionDing, Hongtao / Shin, Yung C. et al. | 2011
- 89
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Compton profiles of MoP and WP: Validation of second order generalized gradient approximationJoshi, Ritu / Sahariya, Jagrati / Mund, H.S. / Bhamu, K.C. / Tiwari, Shailja / Ahuja, B.L. et al. | 2011
- 94
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A comparative study of the performance of metallic and FGM tibia tray components in total knee replacement jointsEnab, Tawakol A. et al. | 2011
- 101
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Improved Finnis–Sinclair potential for bcc vanadium solidLi, Xiaoqing / Zhao, Jijun et al. | 2011
- 105
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Nonlinear flow-induced vibration of a SWCNT with a geometrical imperfectionFarshidianfar, A. / Soltani, P. et al. | 2011
- 117
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Finite element simulation of residual stress of double-ceramic-layer La2Zr2O7/8YSZ thermal barrier coatings using birth and death element techniqueWang, L. / Wang, Y. / Sun, X.G. / He, J.Q. / Pan, Z.Y. / Wang, C.H. et al. | 2011
- 128
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Effect of transition-metal substitution on electronic and mechanical properties of Fe3Al: First-principles calculationsNiu, Xue-lian / Wang, Li-jiu et al. | 2011
- 133
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Molecular dynamics simulations of carbon nanotube dispersions in water: Effects of nanotube length, diameter, chirality and surfactant structuresUddin, Nasir M. / Capaldi, Franco M. / Farouk, Bakhtier et al. | 2011
- 145
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Simulation of static recrystallization in non-isothermal annealing using a coupled cellular automata and finite element modelSeyed Salehi, M. / Serajzadeh, S. et al. | 2011
- 153
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Interstitial and substitutional zirconium in SrTiO3Jaffe, John E. / Van Ginhoven, Renée M. / Jiang, Weilin et al. | 2011
- 158
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On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPTGoumri-Said, Souraya / Kanoun-Bouayed, Nawel / Reshak, Ali H. / Kanoun, Mohammed Benali et al. | 2011
- 169
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Structural, electronic and elastic properties of V5Si3 phases from first-principles calculationsTao, Xiaoma / Chen, Hongmei / Tong, Xiaofeng / Ouyang, Yifang / Jund, Philippe / Tedenac, Jean-Claude et al. | 2011
- 175
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The study of grain boundary density effect on multi-grain thin film under tensionZhao, XueChuan / Liu, ZhanLi / Zhuang, Zhuo / Liu, XiaoMing / Gao, Yuan et al. | 2011
- 187
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A phase-field approach to athermal b transformationTang, B. / Cui, Y. W. / Chang, H. / Kou, H. / Li, J. / Zhou, L. et al. | 2012
- 187
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A phase-field approach to athermal β→ω transformationTang, Bin / Cui, Y.-W. / Chang, Hui / Kou, Hongchao / Li, Jinshan / Zhou, Lian et al. | 2011
- 194
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Ultimate strength, ripples, sound velocities, and density of phonon states of strained grapheneDmitriev, Sergey V. / Baimova, Julia A. / Savin, Alexander V. / Kivshar, Yuri S. et al. | 2011
- 204
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Structural, elastic, electronic, chemical bonding and thermodynamic properties of CaMg2N2 and SrMg2N2: First-principles calculationsHaddadi, K. / Bouhemadou, A. / Bin-Omran, S. et al. | 2011
- 214
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On the influence of the shear deformation and boundary conditions on the transverse vibration of multi-walled carbon nanotubesAmbrosini, Daniel / Borbón, Fernanda de et al. | 2011
- 220
-
First-principles calculations on surface hydroxyl impurities in BaF2Shi, H. / Jia, R. / Eglitis, R.I. et al. | 2011
- 226
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A theoretical investigation of thermal effects on vibrational behaviors of single-walled carbon nanotubesChen, Wen-Hwa / Wu, Chun-Hung / Liu, Yang-Lun / Cheng, Hsien-Chie et al. | 2011
- 234
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Comparison of computational water models for simulation of calcium–silicate–hydrateJi, Qing / Pellenq, Roland J.-M. / Van Vliet, Krystyn J. et al. | 2011
- 241
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A strain energy model for the prediction of the effective coefficient of thermal expansion of composite materialsXu, Yingjie / Zhang, Weihong et al. | 2011
- 251
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A thermal analysis on self-propagating high temperature synthesis in joining technologyFiedler, T. / Belova, I.V. / Broxtermann, S. / Murch, G.E. et al. | 2011
- 258
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Modeling of radiation hardening in ferritic/martensitic steel using multi-scale approachNaveen Kumar, N. / Durgaprasad, P.V. / Dutta, B.K. / Dey, G.K. et al. | 2011
- 268
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Nanomechanics of imperfectly straight single walled carbon nanotubes under axial compression by using molecular dynamics simulationWong, C.H. / Vijayaraghavan, V. et al. | 2011
- 278
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Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructuresQiu, Bo / Bao, Hua / Zhang, Gengqiang / Wu, Yue / Ruan, Xiulin et al. | 2011
- 286
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FEM modelling of the combined effect of grain boundaries and second phase particles on the flow stress of nanocrystalline metalsDobosz, Romuald / Lewandowska, Malgorzata / Kurzydlowski, Krzysztof J. et al. | 2011
- 294
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First-principles study of repeated current switching in a bimolecular deviceFan, Zhi-Qiang / Zhang, Zhen-Hua / Ming, Qiu / Tang, Gui-Ping / Chen, Ke-Qiu et al. | 2011
- 298
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Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulationsMortazavi, Bohayra / Rémond, Yves / Ahzi, Said / Toniazzo, Valérie et al. | 2011
- 303
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3D-FE modeling for power spinning of large ellipsoidal heads with variable thicknessesZhang, Jinhui / Zhan, Mei / Yang, He / Jiang, Zhiqiang / Han, Dong et al. | 2011
- 314
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Effect of hydration on electrical conductivity of DNA duplex: Green’s function study combined with DFTMaeda, Yaku / Okamoto, Akisumi / Hoshiba, Yasuhiro / Tsukamoto, Takayuki / Ishikawa, Yasuyuki / Kurita, Noriyuki et al. | 2011
- 321
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Critical size, recovery, and mechanical property of nanoimprinted Ni–Al alloys investigation using molecular dynamics simulationWu, Cheng-Da / Fang, Te-Hua / Sung, Po-Hsien / Hsu, Quang-Cherng et al. | 2011
- 329
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First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12Li, Hongping / Lv, Shuhui / Han, Lin / Xia, Yanjie / Liu, Xiaojuan / Meng, Jian et al. | 2011
- 333
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Simulation of temperature distribution in single metallic powder layer for laser micro-sinteringYin, Jie / Zhu, Haihong / Ke, Linda / Lei, Wenjuan / Dai, Cheng / Zuo, Duluo et al. | 2011
- 340
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Transverse vibration of nanotube-based micro-mass sensor via nonlocal Timoshenko beam theoryShen, Zhi-Bin / Li, Xian-Fang / Sheng, Li-Ping / Tang, Guo-Jin et al. | 2011
- 347
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Multi-scale computational modelling of the mechanical behaviour of the chitosan biological polymer embedded with graphene and carbon nanotubeEbrahimi, Sadollah / Ghafoori-Tabrizi, Kerasoos / Rafii-Tabar, Hashem et al. | 2011
- 354
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Stress intensity factor predictions: Comparison and round-off errorde Oliveira Miranda, Antonio Carlos / Meggiolaro, Marco Antonio / Martha, Luiz Fernando / de Castro, Jaime Tupiassú Pinho et al. | 2011
- 359
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Modelling and computation of curing and damage of thermosetsMergheim, Julia / Possart, Gunnar / Steinmann, Paul et al. | 2011
- 368
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Application of response surface methodology to drive GTN model parameters and determine the FLD of tailor welded blankAbbasi, M. / Bagheri, B. / Ketabchi, M. / Haghshenas, D.F. et al. | 2011
- 377
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Density functional theory investigation of the mechanical properties of single-walled carbon nanotubesFereidoon, A. / Ghorbanzadeh Ahangari, M. / Ganji, M.D. / Jahanshahi, M. et al. | 2011
- 382
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DFT study of the coverage effects for Al adsorption on Si(111) surfacesYing, Min Ju / Cheng, Wei / Zhang, Ping / Zhang, Feng Shou et al. | 2011
- 388
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Elastic buckling and flexural rigidity of graphene nanoribbons by using a unique translational spring element per interatomic interactionGiannopoulos, Georgios I. et al. | 2011
- 396
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Cyclic viscoelastoplasticity of polypropylene/nanoclay hybridsDrozdov, A.D. / Christiansen, J.deC. et al. | 2011
- 409
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Effect of metal catalyst thermal expansion on thermal stability of synthetic diamondsNovikov, Mykola V. / Maystrenko, Anatoliy L. / Kushch, Volodymyr I. et al. | 2011
- 416
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A combined nonequilibrium Green’s function/density-functional theory study of electrical conducting properties of artificial DNA duplexesOkamoto, Akisumi / Maeda, Yaku / Tsukamoto, Takayuki / Ishikawa, Yasuyuki / Kurita, Noriyuki et al. | 2011
- 425
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Constitutive modeling for hot deformation behavior of T24 ferritic steelLi, Hong-Ying / Wei, Dong-Dong / Hu, Ji-Dong / Li, Yang-Hua / Chen, Shao-Lin et al. | 2011
- 431
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Effect of substituting sp-element on half metallic ferromagnetism in NiCrSi Heusler alloySingh, Mukhtiyar / Saini, Hardev S. / Kumar, Sarvesh / Kashyap, Manish K. et al. | 2011
- 436
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Alloying element additions to Ni3Al: Site preferences and effects on elastic properties from first-principles calculationsWu, Qiong / Li, Shusuo et al. | 2011
- 444
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Strength analysis of metallic bonded joints containing defectsXu, Wei / Wei, Yueguang et al. | 2011
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Optical and transport properties and electronic structure of nickel doped arsenic chalcogenidesSharma, Yamini / Srivastava, Pankaj et al. | 2011
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Origin of the rigidity in tetragonal MB (M=Cr, Mo and W) and softening of defective WB: First-principles investigationsGou, Huiyang / Li, Zhiping / Zhang, Jingwu / Niu, Hui / Gao, Faming / Ewing, Rodney C. / Lian, Jie et al. | 2011
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Numerical and experimental estimation of thermomechanical fields heterogeneity at the grain scale of 316L stainless steelSeghir, Rian / Bodelot, Laurence / Charkaluk, Eric / Dufrénoy, Philippe et al. | 2011
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Grain growth prediction with inclination dependence of 〈110〉 tilt grain boundary using multi-phase-field model with penalty for multiple junctionsHirouchi, Tomoyuki / Tsuru, Tomohito / Shibutani, Yoji et al. | 2011
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An improved molecular dynamics potential for the Al–O systemLazić, Ivan / Thijsse, Barend J. et al. | 2011
- 493
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Corrigendum to “High speed algorithm for the calculation of magnetic and orbital excitations in rare earth based systems” [Comput. Mater. Sci. 38 (2006) 400–404]Rotter, M. et al. | 2011
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IFC| 2011