Lattice dynamics simulation using machine learning interatomic potentials (English)
- New search for: Ladygin, V.V.
- New search for: Korotaev, P.Yu.
- New search for: Yanilkin, A.V.
- New search for: Shapeev, A.V.
- New search for: Ladygin, V.V.
- New search for: Korotaev, P.Yu.
- New search for: Yanilkin, A.V.
- New search for: Shapeev, A.V.
In:
Computational Materials Science
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172
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2019
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Lattice dynamics simulation using machine learning interatomic potentials
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Contributors:Ladygin, V.V. ( author ) / Korotaev, P.Yu. ( author ) / Yanilkin, A.V. ( author ) / Shapeev, A.V. ( author )
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Published in:
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2019-10-04
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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 172
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.
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Reduction of discretisation-induced anisotropy in the phase-field modelling of dendritic growth by meshless approachDobravec, Tadej / Mavrič, Boštjan / Šarler, Božidar et al. | 2019
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Understanding the strain rate sensitivity of nanocrystalline copper using molecular dynamics simulationsRida, A. / Micoulaut, M. / Rouhaud, E. / Makke, A. et al. | 2019
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Impact of Re-clustering on resistances to dislocation slip mediated plastic deformations in γ matrix phasesYi, Zhou / Peng, Ping et al. | 2019
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Highly accurate prediction of material optical properties based on density functional theoryNishiwaki, Mitsutoshi / Fujiwara, Hiroyuki et al. | 2019
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Strain direction dependency of deformation mechanisms in an HCP-Ti crystalline by molecular dynamics simulationsZhang, Hao / Ou, Xiaoqin / Wei, Bingqiang / Ni, Song / Song, Min et al. | 2019
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Application of fuzzy learning in the research of binary alloys: Revisit and validationZhang, Huiran / Zhou, Gaofeng / Li, Shengzhou / Fan, Xingyue / Guo, Zhiting / Xu, Tao / Xu, Yan / Chen, Xue / Dai, Dongbo / Qian, Quan et al. | 2019
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First-principles study on the stability and work function of low-index surfaces of TiB2Wang, Qian / Liu, Changzhi / Yao, Ruijuan / Zhu, Hong / Liu, Xiaomin / Wang, Mingliang / Chen, Zhe / Wang, Haowei et al. | 2019
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Stability, elastic properties and deformation behavior of graphene-based diamond-like phasesRysaeva, Leysan Kh. / Lisovenko, Dmitry S. / Gorodtsov, Valentin A. / Baimova, Julia A. et al. | 2019
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Transient numerical simulation of solidification characteristic under differential phase pulsed magnetic fieldWang, Hang / Jia, Yonghui / Le, Qichi / Bao, Lei et al. | 2019
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On the importance of nesting considerations for accurate computational damage modelling in 2D woven composite materialsVarandas, Luís F. / Catalanotti, Giuseppe / Melro, António R. / Falzon, Brian G. et al. | 2019
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The structural evolution and abnormal bonding ways of the Zr80Pt20 metallic liquid during rapid solidification under high pressureSengul, S. / Celtek, M. / Domekeli, U. et al. | 2019
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A new finite element strategy to simulate microstructural evolutionsFlorez, S. / Shakoor, M. / Toulorge, T. / Bernacki, M. et al. | 2019
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Diboron-porphyrin monolayer: A new 2D semiconductorTromer, Raphael M. / Felix, Isaac M. / Freitas, Aliliane / Azevedo, Sérgio / Pereira, Luiz Felipe C. et al. | 2019
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Estimation of the glass-forming ability of metallic glasses with monolayer two-dimensional modelMo, Jinyong / Liu, Haishun / Chen, Zhe / He, Yezeng / Yang, Weiming / Shen, Baolong et al. | 2019
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Modeling of alloying effect on elastic properties in BCC Nb-Ti-V-Zr solid solution: From unary to quaternaryLiao, Mingqing / Liu, Yong / Cui, Puchang / Qu, Nan / Zhou, Fei / Yang, Danni / Han, Tianyi / Lai, Zhonghong / Zhu, Jingchuan et al. | 2019
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Multiscale modeling of copper and copper/nickel nanofoams under compressionKe, H. / Jimenez, A. Garcia / Da Silva, D.A. Rodrigues / Mastorakos, I. et al. | 2019
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Molecular simulations of microscopic mechanism of the effects of chain length on stereocomplex formation in polymer blendsXu, Ying / Wu, Haitao / Yang, Jun / Liu, Rongjuan / Zhou, Zhiping / Hao, Tongfan / Nie, Yijing et al. | 2019
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Non-monotonic behavior of the lateral diffusivity in an adsorbate as a function of the surface coverageHou, Jie / Liu, Li / Mamontov, Eugene et al. | 2019
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Lattice dynamics simulation using machine learning interatomic potentialsLadygin, V.V. / Korotaev, P.Yu. / Yanilkin, A.V. / Shapeev, A.V. et al. | 2019
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Bayesian probabilistic prediction of precipitation behavior in Ni-Ti shape memory alloysHonarmandi, P. / Johnson, L. / Arroyave, R. et al. | 2019
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Predicting magnetization of ferromagnetic binary Fe alloys from chemical short range orderTran, Van-Truong / Fu, Chu-Chun / Li, Kangming et al. | 2019
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Modeling columnar to equiaxed transition in directional solidification of Inconel 718 alloyLenart, Ryan / Eshraghi, Mohsen et al. | 2019
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Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learningGuo, Feng / Wen, Yu-Shi / Feng, Shi-Quan / Li, Xiao-Dong / Li, Heng-Shuai / Cui, Shou-Xin / Zhang, Zhen-Rong / Hu, Hai-Quan / Zhang, Gui-Qing / Cheng, Xin-Lu et al. | 2019
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KineCluE: A kinetic cluster expansion code to compute transport coefficients beyond the dilute limitSchuler, Thomas / Messina, Luca / Nastar, Maylise et al. | 2019
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Comparative assessment of dendrite growth and microstructure predictions during laser welding of Al 6061 via 2D and 3D phase field modelsBailey, Neil S. / Hong, Kyung-Min / Shin, Yung C. et al. | 2019
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Equilibrium structures and flows of polar and nonpolar liquids and their mixtures in carbon nanotubes with rectangular cross sectionsMirantsev, L.V. / Abramyan, A.K. et al. | 2019
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Asymmetrical propagation mechanism of the crack in bcc ironZhao, Zhifu / Qin, Zhaoye / Chu, Fulei et al. | 2019
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Atomic simulations of the formation of twist grain boundary and mechanical properties of graphene/aluminum nanolaminated compositesZhou, Xiaohuan / Liu, Xia / Lei, Jun / Yang, Qingsheng et al. | 2019
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First-principles study on the electronic and magnetic properties of P edge-doped armchair germanium selenide nanoribbonGuo, Gang / Shi, Yimin / Zhang, Yong / Deng, Yuanxiang / Du, Fuming / Xie, Zhongxiang / Tang, Jie / Mao, Yuliang et al. | 2019
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Ab initio study of FeRh alloy propertiesJiménez, M. Julia / Schvval, Ana B. / Cabeza, Gabriela F. et al. | 2019
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Surface-ordered phase of nonadeca-1,18-diene: Observed by molecular dynamics studyLi, Hongzhen / Mei, Zengxia / Du, Xiaolong / Kong, Xianghe et al. | 2019
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A phase-field study of elastic stress effects on phase separation in ternary alloysSugathan, Sandeep / Bhattacharya, Saswata et al. | 2019
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Microscale investigations of mechanical responses of TKX-50 based polymer bonded explosives using MD simulationsYu, Chen / Yang, Li / Chen, Houyang / Qin, Yuanhang / Wang, Tielin / Sun, Wei / Wang, Cunwen et al. | 2019
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Molecular dynamics investigation of threshold displacement energies in CaF2Morris, J. / Cowen, B.J. / Teysseyre, S. / Hecht, A.A. et al. | 2019
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A fully coupled diffusional-mechanical finite element modeling for tin oxide-coated copper anode system in lithium-ion batteriesJeong, Kyeongjae / Cho, Hoon-Hwe / Han, Heung Nam / Dunand, David C. et al. | 2019
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Effects of γ/γ interfaces in TiAl lamellae subjected to uniaxial tensile loadingLi, Wen / Yu, Wen / Xu, Qian / Zhou, Jianxin / Nan, Hai / Yin, Yajun / Feng, Xin / Shen, Xu et al. | 2019
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Shock velocity-dependent elastic-plastic collapse of pre-existing stacking fault tetrahedron in single crystal CuReddy, K. Vijay / Pal, Snehanshu et al. | 2019
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The effect of N-vacancy and In aggregation on the properties of InAlNMohamad, Ranim / Chen, Jun / Ruterana, Pierre et al. | 2019
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Editorial Board| 2019
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Combined transition flaw size and competition model based on size effect of spherical tipLee, Kwangmin / Marimuthu, Karuppasamy Pandian / Lee, Hyungyil et al. | 2019
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Self-diffusion in a triple-defect A-B binary system: Monte Carlo simulationBetlej, J. / Sowa, P. / Kozubski, R. / Murch, G.E. / Belova, I.V. et al. | 2019
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Multiphase-field approach with parabolic approximation schemeYang, Chao / Wang, Xitao / Wang, Junsheng / Huang, Houbing et al. | 2019
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Catalytic dehydrogenation onset of liquid organic hydrogen carrier, perhydro-dibenzyltoluene: The effect of Pd and Pt subsurface configurationsOuma, Cecil N.M. / Modisha, Phillimon M. / Bessarabov, Dmitri et al. | 2019
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Intriguing electronic structures and carrier mobilities of two-dimensional GaN nanosheets: Thickness and surface effectsWang, Jun / Shu, Haibo / Liang, Pei / Zhou, Xiangyu / Cao, Dan / Chen, Xiaoshuang et al. | 2019
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The formations of C2 species and CH4 over the Co2C catalyst in Fischer-Tropsch synthesis: The effect of surface termination on product selectivityLiu, Ping / Liang, Danli / Zhang, Riguang / Wang, Baojun et al. | 2019
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Unraveling the non-monotonic ageing of metallic glasses in the metastability-temperature spaceLiu, Chaoyi / Yan, Xin / Sharma, Pradeep / Fan, Yue et al. | 2019
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ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperatureDasgupta, Nabankur / Kyung Shin, Yun / Fedkin, Mark V. / van Duin, Adri C.T. et al. | 2019
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A coarse-graining approach for modeling nonlinear mechanical behavior of FCC nano-crystalsJahanshahi, M. / Vokhshoori, M. / Khoei, A.R. et al. | 2019
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A multi-fidelity information-fusion approach to machine learn and predict polymer bandgapPatra, Abhirup / Batra, Rohit / Chandrasekaran, Anand / Kim, Chiho / Huan, Tran Doan / Ramprasad, Rampi et al. | 2019
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Thermal induced nanovoid evolution in the vicinity of an immobile austenite-martensite interfaceJavanbakht, Mahdi / Sadegh Ghaedi, Mohammad et al. | 2019
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Molecular dynamics simulation of nanostructure formation in copper foil under laser shock formingLiu, Huixia / Zhang, Yunfeng / Ma, Youjuan / Cui, Jiankun / Li, Maowen / Gong, Jinxi / Wang, Xiao et al. | 2019
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Multilayer silicene: Structure, electronics, and mechanical propertyQian, Chen / Li, Zhi et al. | 2019
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Functionalized nanoporous graphene membrane for water desalination; Effect of feed salinity on permeability and salt rejection, a molecular dynamics studyGolchoobi, Abdollah / Tasharrofi, Saeideh / Taghdisian, Hossein et al. | 2019
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A parallel version of the cellular automata static recrystallization model dedicated for high performance computing platforms – Development and verificationSitko, Mateusz / Chao, Qi / Wang, Jiangting / Perzynski, Konrad / Muszka, Krzysztof / Madej, Lukasz et al. | 2019
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Development of a microstructural grand potential-based sintering modelGreenquist, Ian / Tonks, Michael R. / Aagesen, Larry K. / Zhang, Yongfeng et al. | 2019
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A molecular dynamics study on heat conduction of crosslinked epoxy resin based thermal interface materials for thermal managementLiu, Xinjian / Rao, Zhonghao et al. | 2019
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Thermophysical properties of (UxAm1−x)O2 MOX fuelJossou, Ericmoore / Malakkal, Linu / Ranasingh, Jayangani / Szpunar, Barbara / Szpunar, Jerzy et al. | 2019
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Properties of nanographene in polymer nanocomposites through all-atom simulations: Shape fluctuations and ripplingRissanou, Anastassia N. / Bačová, Petra / Harmandaris, Vagelis et al. | 2019
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First-principles study on the equilibrium shape of nanometer-sized body-centered cubic Cu precipitates in ferritic steelsWang, Jingliang / Enomoto, Masato / Guo, Hui / Shang, Chengjia et al. | 2019
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Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloysYang, Yaochun / Zhang, Hualei / Sun, Qiaoyan / Hu, Qing-Miao / Ding, Xiangdong / Wang, Yunzhi / Vitos, Levente et al. | 2019
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Columnar dendritic solidification of TiAl under diffusive and hypergravity conditions investigated by phase-field simulationsViardin, A. / Zollinger, J. / Sturz, L. / Apel, M. / Eiken, J. / Berger, R. / Hecht, U. et al. | 2019
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Computational study on microstructural optimization of multiferroic magnetoelectric compositesUetsuji, Yasutomo / Wada, Takeshi et al. | 2019
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Mechanical properties of bonded few-layered graphene via uniaxial test: A molecular dynamics simulation studyShi, Jiao / Hu, Chunwei / Shen, Jianhu / Cai, Kun / Wang, Jinbao et al. | 2019
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Determination of structural disorder in Heusler-type phasesRomaka, V.V. / Rogl, G. / Grytsiv, A. / Rogl, P. et al. | 2019
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Effects of orientation, lattice defects and temperature on plasticity and phase transition in ramp-compressed single crystal ironAmadou, N. / De Resseguier, T. / Dragon, A. / Brambrink, E. et al. | 2019
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Development of an explicit formula for predicting the drag coefficients of equiaxed dendritesZhang, Dan / Hu, Shijie / Zhang, Ruijie / Jiang, Xue / Zhang, Cong / Yin, Haiqing / Wang, Changsheng / Qu, Xuanhui et al. | 2019
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Twinning, phase transformation and dislocation evolution in single crystal titanium under uniaxial strain conditions: A molecular dynamics studyRawat, Sunil / Mitra, Nilanjan et al. | 2019
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Phase field study of the grain size and temperature dependent mechanical responses of tetragonal zirconia polycrystals: A discussion of tension-compression asymmetryZhu, Jingming / Luo, Jun / Sun, Yuanzun et al. | 2019
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Classification of clusters in collision cascadesBhardwaj, Utkarsh / Sand, Andrea E. / Warrier, Manoj et al. | 2019
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Dynamics of changes in stress autocorrelation functions of aluminum melt during ultrafast coolingKirova, Elena M. / Norman, Genri E. / Pisarev, Vasily V. et al. | 2019
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An improved phase field method by using statistical learning theory-based optimization algorithm for simulation of martensitic transformation in NiTi alloyWei, C. / Ke, C.B. / Liang, S.B. / Cao, S. / Ma, H.T. / Zhang, X.P. et al. | 2019
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Numerical simulation of microstructure evolution in Ni-based superalloys during P-type rafting using multiphase-field model and crystal plasticityZhang, Yaqian / Yang, Cong / Xu, Qingyan et al. | 2019
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Transferable coarse-grained models for poly(ethylene oxide)/poly(methyl methacrylate) blendsWu, Chaofu et al. | 2019
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Inter-molecular interactions in ultrahigh molecular weight polyethylene single crystalsChowdhury, Sanjib C. / Sockalingam, Subramani / Gillespie Jr., John W. et al. | 2019
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Phase field modeling of pore electromigration in anisotropic conducting polycrystalsMorgan, Zachary J. / Jin, Yongmei M. et al. | 2019