Density functional theory study of FePdn (n=2-14) clusters and interactions with small molecules (English)
- New search for: Ma, L.
- New search for: Wang, J.
- New search for: Hao, Y.
- New search for: Wang, G.
- New search for: Ma, L.
- New search for: Wang, J.
- New search for: Hao, Y.
- New search for: Wang, G.
In:
COMPUTATIONAL MATERIALS SCIENCE
;
68
;
166-173
;
2013
-
ISSN:
- Article (Journal) / Print
-
Title:Density functional theory study of FePdn (n=2-14) clusters and interactions with small molecules
-
Contributors:
-
Published in:COMPUTATIONAL MATERIALS SCIENCE ; 68 ; 166-173
-
Publisher:
- New search for: Elsevier Science B.V., Amsterdam.
-
Publication date:2013-01-01
-
Size:8 pages
-
ISSN:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 620.1 / 510
- Further information on Dewey Decimal Classification
-
Classification:
-
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 68
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
-
First-principles calculations of electronic and optical properties of lead-free KTa1− xNbxO3 under high pressureShen, Yanqing / Zhou, Zhongxiang / Wang, Wenhan / Jiang, Yongyuan / Hou, Chunfeng et al. | 2012
- 5
-
Influence of the dual-scale random morphology on the heat conduction of plasma-sprayed tungsten via image-based FEMZivelonghi, A. / Cernuschi, F. / Peyrega, C. / Jeulin, D. / Lindig, S. / You, J.H. et al. | 2012
- 18
-
First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbonsKuloglu, A.F. / Sarikavak-Lisesivdin, B. / Lisesivdin, S.B. / Ozbay, E. et al. | 2012
- 23
-
Simulated rhythmic growth of targeted single crystal by polymer phase-field modelWang, D. / Jin, Z.K. / Xing, Y. / Gao, H. / Wang, X.K. et al. | 2012
- 27
-
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structureDeligoz, E. / Colakoglu, K. / Ozisik, H. / Cifti, Y.O. et al. | 2012
- 32
-
A level-set and anisotropic adaptive remeshing strategy for the modeling of void growth under large plastic strainRoux, E. / Bernacki, M. / Bouchard, P.O. et al. | 2012
- 47
-
Comparison of two finite element simulation codes used to model the carburizing of steelLee, Seok-Jae / Matlock, David K. / Van Tyne, Chester J. et al. | 2012
- 55
-
Robust half-metallicity in Ga1- xMnxP and Ga1- xMnxAsAhmad, Iftikhar / Amin, B. et al. | 2012
- 61
-
Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storageGuo, Yanhua / Cao, Juexian / Xu, Bo / Xia, Yidong / Yin, Jiang / Liu, Zhiguo et al. | 2012
- 66
-
Numerical analysis of the deformation instability of metals in liquid heliumVorob’ev, Е.V. / Anpilogova, T.V. et al. | 2012
- 73
-
Molecular dynamics studies of the influence of single wall carbon nanotubes on the mechanical properties of Poly(vinylidene fluoride)Bohlén, Martin / Bolton, Kim et al. | 2012
- 81
-
Analytical models for determining the dosage of capsules embedded in self-healing materialsLv, Zhong / Chen, Huisu et al. | 2012
- 90
-
Theoretical calculation of ethanol molecule adsorption on LaFeO3 (010) surfaceLiu, Xing / Cheng, Bin / Hu, Jifan / Qin, Hongwei et al. | 2012
- 95
-
Drag effects on grain growth dynamicsToda-Caraballo, I. / Capdevila, C. / Pimentel, G. / De Andrés, C.G. et al. | 2012
- 107
-
Microstructure evolution simulation in hot rolled DP600 steel during gas metal arc weldingRamazani, A. / Li, Y. / Mukherjee, K. / Prahl, U. / Bleck, W. / Abdurakhmanov, A. / Schleser, M. / Reisgen, U. et al. | 2012
- 117
-
First principles investigation of the effects of Bi vacancy on the magnetic, conductive and electrochemical properties of BiF3Yang, Zhenhua / Pei, Yong / Wang, Xianyou / Liu, Li / Su, Xuping et al. | 2012
- 121
-
Hydrogen storage and release by bending carbon nanotubesLiu, Zilong / Xue, Qingzhong / Ling, Cuicui / Yan, Zifeng / Zheng, Jingtang et al. | 2012
- 127
-
First-principles calculations of electronic and magnetic properties of carbon doped TiO2 clustersNagare, Balasaheb J. / Jaware, Sanjay / Habale, Darshan / Chavan, Sunil et al. | 2012
- 132
-
Atomistic simulations of solid solution strengthening in Ni-based superalloyZhang, Xingming / Deng, Huiqiu / Xiao, Shifang / Li, Xiaofan / Hu, Wangyu et al. | 2012
- 138
-
Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbonsWang, M.C. / Yan, C. / Ma, L. / Hu, N. et al. | 2012
- 142
-
Microstructure-based modeling of permeability of cementitious materials using multiple-relaxation-time lattice Boltzmann methodZhang, Mingzhong / Ye, Guang / Breugel, Klaas van et al. | 2012
- 152
-
Mechanism-based representative volume elements (RVEs) for predicting property degradations in multiphase materialsXu, Wei / Sun, Xin / Li, Dongsheng / Ryu, Seun / Khaleel, Mohammad A. et al. | 2012
- 160
-
Numerical modeling of coupled heat transfer and phase transformation for solidification of the gray cast ironJabbari, Masoud / Hosseinzadeh, Azin et al. | 2012
- 166
-
Density functional theory study of FePdn (n =2–14) clusters and interactions with small moleculesMa, Li / Wang, Jianguang / Hao, Yuanyuan / Wang, Guanghou et al. | 2012
- 174
-
Ab initio studies of ternary semiconductor BeB2C2Yan, Haiyan / Zhang, Meiguang / Wei, Qun / Guo, Ping et al. | 2012
- 181
-
Back to and beyond Weibull – The hazard function approachStoyan, Dietrich / Funke, Claudia / Rasche, Stefan et al. | 2012
- 189
-
Accelerated Potts model for grain growth – Application to an IF steelAyad, A. / Wagner, F. / Rouag, N. / Rollett, A.D. et al. | 2012
- 198
-
Simulation and analysis of temperature field for in-service multi-pass welding of a sleeve fillet weldWang, Ying / Wang, Lijun / Di, Xinjie / Shi, Yeteng / Bao, Xiuwei / Gao, Xiumin et al. | 2012
- 206
-
A density functional theory study on influence of 3d alloying elements on electrochemical properties of cobalt-base alloysLü, Bai Lin / Chen, Guo Qing / Zhou, Wen Long / Su, Hui et al. | 2012
- 212
-
A theoretical evaluation of the effect of interlayer spacing and boron doping on lithium storage in graphiteLuo, Gaixia / Zhao, Jijun / Wang, Baolin et al. | 2012
- 218
-
Surface stabilization of hexagonal WO3 by non-metallic atoms: A DFT studyWang, Xiaobin / Tian, Feng Hui / Zhao, Wenwen / Fu, Aiping / Zhao, Linghuan et al. | 2012
- 222
-
A thermodynamic criterion for designing superhard transition-metal borides with ultimate boron contentLiang, Yongcheng / Zhong, Zheng / Zhang, Wenqing et al. | 2012
- 229
-
Thermodynamic properties and thermal conductivities of TiAl3-type intermetallics in Al–Pt–Ti systemDuan, Y.H. / Sun, Y. / Lu, L. et al. | 2012
- 234
-
First-principles study of the electronic and optical properties of the (Eu,N)-codoped anatase TiO2 photocatalystJiang, Zhenyi / Lin, Yanming / Mei, Ting / Hu, Xiaoyun / Chen, Wenzhou / Ji, Ruonan / Liu, Enzhou / Zhang, Ruizhi / Zhang, Liang / Zhang, Qian et al. | 2012
- 238
-
Theoretical investigation of assembled (CdTe)12× N (N =1–5) multi-cage nanochainsWu, Zheng / Zhang, Yonghong / Huang, Shiping / Zhang, Shengli et al. | 2012
- 238
-
Theoretical investigation of assembled (CdTe)12xN (N=1-5) multi-cage nanochainsWu, Z. / Zhang, Y. / Huang, S. / Zhang, S. et al. | 2013
- 245
-
Hypervelocity impact of copper nano-projectiles on copperAmigo, N. / Loyola, C. / Davis, S. / Gutiérrez, G. et al. | 2012
- 255
-
Effects of inter-fiber spacing and thermal residual stress on transverse failure of fiber-reinforced polymer–matrix compositesYang, Lei / Yan, Ying / Ma, Jian / Liu, Bo et al. | 2012
- 263
-
Calculation of macroscopic elasto-plastic anisotropy based on an analytical expression of the Orientation Distribution Function in the case of fibre texturesDecroos, Koen / Seefeldt, Marc / Ohms, Carsten / Petrov, Roumen / Verhaeghe, Frederik / Kestens, Leo et al. | 2012
- 271
-
Shear fracture of confined NaCl nanofilmsSakib, A.R. Nazmus / De, Narendra N. / Adnan, Ashfaq et al. | 2012
- 280
-
Prediction of electronic (hyper)polarizabilities of titania nanotubes: A DFT periodic studyFerrari, Anna Maria / Lessio, Martina / Rérat, Michel et al. | 2012
- 287
-
Computer study of critical exponents in two-dimensional systems of circular and sticklike nanoparticlesDalafi, Ali / Dalafi, Tahoora / Hadi, Iraj / Ebrahimi, Sadollah / Jafari, Mahmoud et al. | 2012
- 290
-
Molecular dynamics of viscoplasticity in b-tin lattice and grain boundaryLee, Y. / Basaran, C. et al. | 2013
- 290
-
Molecular dynamics of viscoplasticity in β-tin lattice and grain boundaryLee, Yongchang / Basaran, Cemal et al. | 2012
- 297
-
Simulation of the thermomechanical and metallurgical behavior of steels by using ABAQUS softwareYaakoubi, Mahmoud / Kchaou, Mounir / Dammak, Fakhreddine et al. | 2012
- 307
-
First-principles calculations of vibrational and thermodynamical properties of rare-earth diboridesOzisik, Haci / Colakoglu, Kemal / Deligoz, Engin / Ateser, Engin et al. | 2012
- 314
-
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysisOng, Shyue Ping / Richards, William Davidson / Jain, Anubhav / Hautier, Geoffroy / Kocher, Michael / Cholia, Shreyas / Gunter, Dan / Chevrier, Vincent L. / Persson, Kristin A. / Ceder, Gerbrand et al. | 2012
- 320
-
A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayerPeng, Qing / Liang, Chao / Ji, Wei / De, Suvranu et al. | 2012
- 325
-
High pressure induced structural, elastic and electronic properties of Calcium Chalcogenides CaX (X=S, Se and Te) via first-principles calculationsBoucenna, S. / Medkour, Y. / Louail, L. / Boucenna, M. / Hachemi, A. / Roumili, A. et al. | 2012
- 335
-
Theoretical ELNES fingerprints of BC2N polytypesLu, Jingying / Gao, Shang-Peng et al. | 2012
- 342
-
Influence of the thickness of pipeline coating on internal stresses during the manufacturing process by finite element analysisJoliff, Y. / Belec, L. / Aragon, E. et al. | 2012
- 350
-
Structural, bonding, and magnetic properties of Fen – xSix (n, x ⩽6) clusters: Theoretical investigation based on density functional theoryNakazawa, T. / Kaji, Y. et al. | 2012
- 361
-
First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compoundsMoussa, M. / Djermouni, M. / Kacimi, S. / Azzouz, M. / Dahani, A. / Zaoui, A. et al. | 2012
- 367
-
The structural, mechanical and electronic properties of (4,4) SiC/C nanotube heterojunction: A first-principles studyXu, B. / Ouyang, J. / Xu, Y. / Wu, M.S. / Liu, G. / Ouyang, C.Y. et al. | 2012
- 371
-
Universal ground state hexagonal phases and mechanical properties of stoichiometric transition metal tetraborides: TMB4 (TM=W, Tc, and Re)Zhang, Meiguang / Yan, Haiyan / Wei, Qun / Wang, Hui et al. | 2012
- 379
-
Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M=Ga,In; X=S,Se)Lagoun, Brahim / Bentria, Tayeb / Bentria, Bachir et al. | 2012
- 384
-
An inverse method for extracting the mechanical properties of the constituent materials of a multilayer from nanoindentation dataKarimpour, M. / Balint, D.S. / Rzepiejewska-Malyska, K.A. / Szerling, A. / Michler, J. / Lin, J. et al. | 2012
- 391
-
A possible self-healing mechanism in damaged graphene by heat treatmentZhu, Jianwei / Shi, Daning et al. | 2012
- 396
-
A Frank scheme of determining the Burgers vectors of dislocations in a FCC crystalWang, Shuaichuang / Lu, Guo / Zhang, Guangcai et al. | 2012
- 402
-
Thermo-viscoplastic constitutive equation of austenitic stainless steel 310sSafari, A.R. / Forouzan, M.R. / Shamanian, M. et al. | 2012
- IFC
-
IFC| 2012