搜索页_ Nudged elastic band (NEB)

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CNKI学位论文(29)

知网期刊论文(13)

在“Elsevier电子期刊”中，命中：39条，耗时：0.0239881 秒

在所有数据库中总计命中：42条

1.Phenol dissociation on pristine and defective graphene

作者：Hantarto Widjaja^a ; Ibukun Oluwoye^a ; Mohammednoor Altarawneh^a ; ^{M.Altarawneh@Murdoch.edu.au} ; A.A.B. Hamra^b ; H.N. Lim^b ; N.M. Huang^c ; Chun-Yang Yin^d ; Zhong-Tao Jiang^a

关键词：Density functional theory (DFT) ; Nudged elastic band (NEB) ; Graphene ; Phenol ; Phenoxy ; Stone-Wales ; Vacancy defects

刊名：Surface Science

出版年：2017

2.Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction—A first-principles-based kinetic study

作者：Mingxia Zhou^a ; Thong Nguyen-Minh Le^b ; Lam K. Huynh^c ; Bin Liu^a ; ^{binliu@ksu.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：WGSR ; water-gas shift reaction ; DFT ; density functional theory ; BEP ; Brø ; nsted-Evans-Polanyi ; TOF ; turnover frequency ; VASP ; Vienna ab initio simulation package ; GGA-PBE ; generalized gradient approximation Perdew-Burke-Ernzerhof ; NEB ; Nudged Elastic Band ; CatMAP ; Catalysis Microkinetic Analysis Package ; BE ; binding energy

刊名：Catalysis Today

出版年：2017

3.Atomic diffusion mediated by vacancy defects in pure and transition element (TM)-doped (TM = Ti, Y, Zr or Hf) L1₂ Al₃Sc

作者：Tao-Tao Shi ; Jia-Ning Wang ; Ya-Ping Wang ; Hai-Chen Wang ; Bi-Yu Tang ; ^{tangbiyu@gxu.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：AS ; antistructure sublattice mechanism ; ASB ; antistructure bridge mechanism ; CI-NEB ; climbing image nudged elastic band method ; DFT ; density functional theory ; DOS ; density of states ; GGA ; generalized gradient approximation ; MEP ; minimum energy paths ; NNJ ; nearest-neighbor jump ; NNNJ ; next nearest-neighbor jump ; PAW ; projector augmented wave ; TDOSs ; total density of states ; TM ; transition metal ; VASP ; Vienna ab initio simulation package ; 6JC ; 6-Jump cycle mechanism ; VAl ; Al vacancy ; VSc ; Sc vaca

刊名：Materials & Design

出版年：2016

4.First-principles investigation on the interaction of Boron atom with Nickel part I: From surface adsorption to bulk diffusion

作者：Jian Yang ; Jihua Huang ; ^{jhhuang62@sina.com" class="auth_mail" title="E-mail the corresponding author} ; Dongyu Fan ; Shuhai Chen ; Xingke Zhao

关键词：First-principles ; Adsorption ; Diffusion ; Climbing image nudged elastic band ; Minimum energy paths

刊名：Journal of Alloys and Compounds

出版年：2016

5.Penetration of the first-two-row elements through mono-layer graphene

作者：B.Q. Song^a ; ^{bqsong@iastate.edu" class="auth_mail" title="E-mail the corresponding author} ; L.D. Pan^b ; ^c

刊名：Carbon

出版年：2016

6.Molecular dynamics simulations of brittle fracture in fcc crystalline materials in the presence of defects

作者：Justin Petucci^a ; Carl LeBlond^b ; Majid Karimi^c ; ^{karimi@iup.edu" class="auth_mail}

关键词：Crack propagation ; Lattice trapping ; Critical load ; Nudged elastic band (NEB) ; Molecular dynamics (MD) simulation

刊名：Computational Materials Science

出版年：15 April, 2014

7.Variable cell nudged elastic band method for studying solid-solid structural phase transitions

作者：Guang-Rui Qian^a ; ^d ; ^e ; ^{guangrui.qian@stonysb.edu} ; Xiao Dong^b ; Xiang-Feng Zhou^b ; Yongjun Tian^c ; Artem R. Oganov^d ; ^e ; ^f ; Hui-Tian Wang^a ; ^b ; ^{htwang@nju.edu.cn} ; ^{htwang@nankai.edu.cn}

关键词：VC-NEB ; USPEX ; Phase transition ; Energy barrier ; MEP

刊名：Computer Physics Communications

出版年：2013

8.Stress dependence of the Peierls barrier of 1/2¡´1 1 1¡µ screw dislocations in bcc metals

作者：R. Gr?ger ; V. Vitek

关键词：Screw dislocation ; Peierls barrier ; Nudged elastic band ; Bcc metals ; Peierls stress

刊名：Acta Materialia

出版年：2013

9.Theoretical study on Sm_xSr_{1鈭?span style='font-style: italic'>x}MnO₃ as a potential solid oxide fuel cell cathode

作者：Lichao Jia ; Xin Wang ; Wenlu Li ; Kai Li ; Bo Chi ; Jian Pu ; Li Jian ; Songliu Yuan

关键词：Cathode ; First principle ; Oxygen reduction ; Diffusion

刊名：Journal of Power Sources

出版年：1 May, 2014

10.Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method

作者：S.I. Rao^a ; ^{satish.rao@wpafb.af.mil} ; D.M. Dimiduk^b ; T.A. Parthasarathy^a ; J. El-Awady^c ; C. Woodward^b ; M.D. Uchic^b

关键词：Cross-slip ; Activation energy ; Nudged elastic band method ; Nickel ; Copper

刊名：Acta Materialia

出版年：2011

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