Junction dynamics in phase-field simulations vis-à-vis asymptotics predictions : A beginning study (English)
- New search for: Nani, E.S.
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In:
Computational Materials Science
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233
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2023
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Junction dynamics in phase-field simulations vis-à-vis asymptotics predictions : A beginning study
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2023-12-09
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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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Source:
Table of contents – Volume 233
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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Two-dimensional γ-PC3: A novel direct band gap semiconductor with ultrahigh carrier mobility for photovoltaicsZhang, Wei / Li, Qiang / Zhou, Ping / Fan, Qingyang et al. | 2023
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Controllable toughness enhancement in graphene hybrid materials via planar twist-angle of carbon nanotubesFan, Lei / Wang, Fengzhi et al. | 2023
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Investigating the effect of C3N membrane geometry on the separation and selectivity of gasesJafari, Maryam / Mahmoudi, Jafar / Sadeghzadeh, Sadegh et al. | 2023
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VASPMATE: An integrated user-interface program for high-throughput first principles computations through VASP codePan, Z.C. / Liu, Z.R. / Xu, T.F. / Legut, D. / Zhang, R.F. et al. | 2023
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Magnetic field effect on tunneling through triple barrier in AB bilayer grapheneSaley, Mouhamadou Hassane / Jellal, Ahmed et al. | 2023
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Unravelling the extra-hardening in chemically architectured high entropy alloysAmmar, Kais / Forest, Samuel / Ben Kahla, Hiba / Mereib, Diaa / Laurent-Brocq, Mathilde et al. | 2023
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Mechanical and fracture behaviour of pristine and defective single/bi-crystal graphene/Ti nanocomposites using molecular dynamics simulationsSingh, Jashveer / Kumar, Rajesh et al. | 2023
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Development of machine learning interatomic potential for zincMei, Haojie / Cheng, Luyao / Chen, Liang / Wang, Feifei / Li, Jinfu / Kong, Lingti et al. | 2023
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CO2 activation and dissociation on the Fe2O3/Cu(111) inverse catalyst: A dispersion-corrected DFT studyHurtado-Aular, Oscar / Ferullo, Ricardo M. / Belelli, Patricia G. et al. | 2023
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Polar NaTaO3/LaAlO3 (001) superlattices: A comparison of PBEsol and PBEsol+ first-principles calculationsPortugal, Guilherme Ribeiro / Arantes, Jeverson Teodoro et al. | 2023
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The structure of deformation twins in BCC transition metals during nucleation and growthFaisal, Anik H.M. / Weinberger, Christopher R. et al. | 2023
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Predicting grain boundary dislocation structures through multidimensional neural networks and high-throughput phase-field calculationsQiu, Di / Li, Yongxiang et al. | 2023
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Graph isomorphism network for materials property prediction along with explainability analysisXiao, Jianping / Yang, Li / Wang, Shuqun et al. | 2023
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A high improvement of tensile properties and interfacial interaction of calcium silicate hydrate/hexagonal boron nitride layered nanostructures via defect fieldFan, Lei et al. | 2023
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A DFT study on nitrogen enhancing mechanism of SRF niobium cavity performanceChen, Yuqi / Yang, Fangling / Wang, Minghui / Ye, Zongbiao / Wei, Jianjun / Gao, Tao / Gou, Fujun et al. | 2023
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Revisiting the diffusion coefficient calculation of Mg in face centred cubic aluminiumRíos-Ramírez, J.J. / Guerrero-Sánchez, J. / Acevedo-Escalante, M.F. / Rivas-Silva, J.F. et al. | 2023
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Molecular insights into the microstructure, dynamics, wettability and mechanical properties of sodium aluminum silicate hydrate with saturated nanoporesKang, Xin / Li, Sen-lin / Ma, Xiong-ying et al. | 2023
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Corrigendum: Phase stability and mechanical properties of carbide solid solutions with 2–5 principal metalsVorotilo, Stepan / Sidnov, Kirill / Sedegov, Alexey S. / Abedi, Mohammad / Vorotilo, Kseniia / Moskovskikh, Dmitry O. et al. | 2023
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Exploring the impact of van der Waals-corrected exchange-correlation functional on the physical properties of layered GeSe compoundKutluca, Abdullah / Deligoz, Engin / Ozisik, Haci et al. | 2023
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Effect of temperature on the emission properties of quasi 2D glass-like carbon placed on silicon and silicon dioxide substratesPetrunin, Alexander A. / Slepchenkov, Michael M. / Zhan, Haifei / Glukhova, Olga E. et al. | 2023
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Effects of substitutional doping CsSn0.75A0.25I3 (A=B, Sb) in the thermoelectric properties of the B-γ phase from first principlesAlmodóvar, Jesús / Ramos, Victor / Valenzuela, Edgar et al. | 2023
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Topology of icosahedral network responsible for yielding in CuZr metallic glassesFan, B.B. / Li, M.Z. et al. | 2023
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Automatic detection of carbon steel corrosion degree based on image identificationWang, Qiuji / Gong, Haiyan / Fu, Zhongheng / Zhang, Dawei et al. | 2023
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Machine learning-based prediction and generation model for creep rupture time of Nickel-based alloysMa, Chang / Tang, Yucheng / Bao, Gang et al. | 2023
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Grain and grain boundary segmentation using machine learning with real and generated datasetsWarren, Peter / Raju, Nandhini / Prasad, Abhilash / Hossain, Md Shahjahan / Subramanian, Ramesh / Kapat, Jayanta / Manjooran, Navin / Ghosh, Ranajay et al. | 2023
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Adaptive meshfree method for fourth-order phase-field model of fracture using consistent integration schemesShao, Yulong / Duan, Qinglin / Chen, Rongfu et al. | 2023
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Towards physics-informed explainable machine learning and causal models for materials researchGhosh, Ayana et al. | 2023
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Improving uranium oxide pathway discernment and generalizability using contrastive self-supervised learningJohnson, Jakob / McDonald, Luther / Tasdizen, Tolga et al. | 2023
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MatSciRE: Leveraging pointer networks to automate entity and relation extraction for material science knowledge-base constructionMullick, Ankan / Ghosh, Akash / Chaitanya, G. Sai / Ghui, Samir / Nayak, Tapas / Lee, Seung-Cheol / Bhattacharjee, Satadeep / Goyal, Pawan et al. | 2023
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Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approachesDas, D.K. / Kumar, B. et al. | 2023
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First principles study of the structure and properties of Nb-Sn alloys under high pressureLiang, Min / Xie, Hui / Xu, Dan / Cao, Bohan / Chen, Jiajin / Yang, Mengxin / Duan, Defang / Li, Da / Tian, Fubo et al. | 2023
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Impact of lanthanum doping on the electronic structure of oxygen vacancies in hafnium oxidePerevalov, Timofey V. / Islamov, Damir R. et al. | 2023
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Prediction of Ni-based alloy microstructure in wire arc additive manufacturing from cellular automata modelStaroselsky, Alexander / Voytovych, Dmytro / Acharya, Ranadip et al. | 2023
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Editorial Board| 2024
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Numerical analysis on the direction to improve thermal conductivity of polymer composites filled with spherical particlesSun, Yingying / Zhou, Luyao / Han, Yu / Cui, Liu et al. | 2023
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Phase-field model of char oxidation in ablative thermal protection system materialsSessim, Marina / Shi, Linyuan / Calvert, Timothy J. / Phillpot, Simon R. / Tonks, Michael R. et al. | 2023
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Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloysStarikov, Sergei / Grigorev, Petr / Olsson, Pär A.T. et al. | 2023
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Coupling density phase field models with atomistic potentialsJacobson, David / Kamachali, Reza Darvishi / Thompson, Gregory B. et al. | 2023
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A first-principles study of TiA2P4 (A = Si and Ge) monolayers as excellent electrode materials for Na-ion batteriesDai, Zheng / Zhang, Mingyi / Bai, Lina / Wang, Jiahui / Niu, Li et al. | 2023
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Junction dynamics in phase-field simulations vis-à-vis asymptotics predictions : A beginning studyNani, E.S. / Hötzer, Johannes / Nestler, Britta et al. | 2023
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Machine learning aided design of Bi2WO6/MIL-53(Al) nanocompositesZhai, Xiuyun / Chen, Mingtong et al. | 2023
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Study of permeability and permittivity of -FeO using computer simulation methodSun, Wang / Li, Liang-Sheng / Yin, Hong-Cheng / Chen, Wei et al. | 2023
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Lamellar decomposition far from thermodynamic equilibriumYang, Haiying / Demkowicz, Michael J. et al. | 2023
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Element-configuration dependent first-principles machine learning studies of multiple alloying effects on the structure stability of Co3(Al, W)Guo, Jing / Xiao, Bin / Tang, Yuchao / Li, Yihang / Zhai, Dong / Fan, Xue / Liu, Yi et al. | 2023
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Isotropic discretization methods of Laplacian and generalized divergence operators in phase field modelsTang, C. / Wu, D.T. / Quek, S.S. et al. | 2023
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BenPt (n = 6–8) cluster adsorb water molecule splitting to produce H2 based on density functional theoryDuan, Zhanjiang / Yin, Ming / Shi, Shunping / Jiang, Jing / Diao, Kai / Yao, Chunyu / Tang, Leilei / Chen, Deliang et al. | 2023
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Influence of At%Ce on the electronic structure and mechanical properties of Al-Ce compounds from first-principles calculationsWang, Haitao / Yang, Tao / Cai, Qinglong / Wang, Yanling et al. | 2023
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An ab initio study of vertical heterostructures formed by CdO and SnC monolayersSeyedmohammadzadeh, Mahsa / Mobaraki, Arash / Tanatar, B. / Gülseren, Oğuz et al. | 2023
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Machine learning is funny but physics makes the money: How machine-learning potentials can advance computer-aided materials design in metallurgyHodapp, M. et al. | 2023
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Mapping material-property space of cellular metamaterials under uncertaintyLiu, Sheng / Acar, Pinar et al. | 2023
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Discovery Precision: An effective metric for evaluating performance of machine learning model for explorative materials discoveryLian, Zhengheng / Ma, Yingying / Li, Minjie / Lu, Wencong / Zhou, Wenyan et al. | 2023
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Effect of Σ5(210)[001] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulationsXu, Chao / Ji, Yanjun / Gao, Haikuo / Guo, Ruichao / Gu, Qianqian / Hu, Wangyu et al. | 2023
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ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removalSun, Hao / Hu, Yang / Bai, Long / Xu, Jianfeng et al. | 2023
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Thermodynamic properties for metal oxides from first-principlesBrorsson, Joakim / Staničić, Ivana / Gastaldi, Jonatan / Mattison, Tobias / Hellman, Anders et al. | 2023
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Thermodynamic calculations using reverse Monte Carlo: A computational workflow for accelerated construction of phase diagrams for metal hydridesRana, Swati / Monder, Dayadeep S. / Chatterjee, Abhijit et al. | 2023
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A computational investigation of electron transport in defected Cu thin filmsBatzinger, Kevin / Smeu, Manuel et al. | 2023
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Effects of polishing media on the surface chemical and micromechanical properties of SiCLi, Xue / Wu, Xiongjie / Wu, Pengfei / Yuan, Julong / Zhu, Yongwei et al. | 2023
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New monoclinic ground state of FeSiGalkin, Nikolay G. / Migas, Dmitri B. / Medvedeva, Neonila V. / Filonov, Andrey B. / Dotsenko, Sergey A. / Maslov, Andrey M. / Chernev, Igor M. / Subbotin, Evgenii Yu. / Goroshko, Dmitrii L. / Samardak, Aleksey Yu. et al. | 2023
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Prediction of mechanical properties of phagraphene nanosheets and nanotubes: A molecular dynamics studySharma, Aditya / Bedi, Deepa / Sharma, Sumit / Ajori, Shahram et al. | 2023
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First-principles study on the properties of Ta doped P2-Na2/3Fe1/3Mn2/3O2 for Na-ion batteriesXu, Weile / Li, Yong / Hou, Jie / Ju, Zijin / Lei, Lanlan / Ren, Qinghui / Chen, Liping / Li, Shuyue / Wang, Juan et al. | 2023
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Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristicsChen, Jianyu / Bi, Wenbo / Zhang, Xingming / Tang, Jianfeng / Deng, Lei / Wang, Liang et al. | 2023
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On two-dimensional metal borides (MBenes) as anode materials for metal-ion batteries: A first-principles studyWang, Yusheng / Wang, Sen / Song, Nahong / Wu, Xiaowei / Xu, Jing / Luo, Shijun / Xu, Bin / Wang, Fei et al. | 2023
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Orowan strengthening with consideration of thermal activationSun, Guangpeng / Lei, Mingyu / Liu, Sha / Wen, Bin et al. | 2023
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Indexing high-noise electron backscatter diffraction patterns using convolutional neural network and transfer learningXiong, Guoqing / Wang, Changxin / Yan, Yu / Zhang, Lei / Su, Yanjing et al. | 2023
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Superconductivity in (Sr, Ba)B3Si3 clathrate compoundsZhang, Xinyue / Li, Yuhuan / Wang, Hongfu / Zhang, Miao / Du, Yonghui et al. | 2023
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The Mott transition in the 5d compound BaNaOsO: A DFT+DMFT study with PAW spinor projectorsFiore Mosca, Dario / Schnait, Hermann / Celiberti, Lorenzo / Aichhorn, Markus / Franchini, Cesare et al. | 2023
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First-principles investigation of photovoltaic material based on lanthanide metalsOmirzak, Aigerim / Wang, Youxi / Ma, Xinbo / Li, Zhenyu et al. | 2023
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Mass uptake during oxidation of metallic alloys: Literature data collection, analysis, and FAIR sharingMishra, Saswat / Karumuri, Sharmila / Mika, Vincent / Scott, Collin / Choy, Chadwick / Sandhage, Kenneth H. / Bilionis, Ilias / Titus, Michael S. / Strachan, Alejandro et al. | 2023
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Deep learning inter-atomic potential for irradiation damage in 3C-SiCLiu, Yong / Wang, Hao / Guo, Linxin / Yan, Zhanfeng / Zheng, Jian / Zhou, Wei / Xue, Jianming et al. | 2023
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Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potentialShi, Haoyuan / Sharma, Bajrang / Samanta, Amit et al. | 2023
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An insulating and easy magnetization-plane magnet: The DFT + U and constrained electron population study of 1 T-FeCl2Yang, Ya / Wu, Yabei / Yan, Hailong / Zhang, Deyang / Li, Canglong / Chen, Chen / Cheng, Jinbing / Peng, Tao / Lu, Yang / Luo, Yongsong et al. | 2023
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A first-principles study of the lithium insertion behaviors in graphene/Si composites anodesSi, Lina / Song, Bin / Yan, Hongjuan / Zhang, Shuting / Chen, Qianghua et al. | 2023
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Structures and energies of twist grain boundaries in MgSiO4 forsteriteFurstoss, Jean / Hirel, Pierre / Carrez, Philippe / Gouriet, Karine / Meko-Fotso, Victoire / Cordier, Patrick et al. | 2023
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First-principles calculation of Si–C–N structures with metallicity and high hardnessChen, Shuai / Guo, Xiaogang / Li, Hefei / Yu, Dongli / He, Julong / Ying, Pan / Gao, Yufei / Tian, Yongjun et al. | 2023
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Quasiparticle energies and significant exciton effects of hydrogen and halogen passivated ultraflat staneneDong, Chao / Guan, Xiaoning / Zhao, Huiyan / Zhu, Pengfei / Han, Lihong / Zou, WeiXia / Chen, Wei / Ge, Shuaishuai / Lu, Pengfei et al. | 2023
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Coupled mechano-electro-thermal model to predict phase transition in phase change materialsJavanbakht, Mahdi / Attariani, Hamed et al. | 2023
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Lenaite (AgFeS2): A dynamically stable mineral with excellent thermoelectric performanceGovindaraj, Prakash / Murugan, Kowsalya / Venugopal, Kathirvel et al. | 2023
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Molecular dynamics and first-principles calculations on the wetting behavior and mechanism of molten Al on nickel-infiltrated steel: A cross-scale simulationQu, Jiawei / Yang, Qiuguo / Zhao, Yue / Huang, Jihua / Chen, Shuhai / Ye, Zheng / Wang, Wanli / Yang, Jian et al. | 2023
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Interatomic force fields for zirconium based on the embedded atom method and the tabulated Gaussian Approximation PotentialLuo, Yu / Byggmästar, Jesper / Daymond, Mark R. / Béland, Laurent Karim et al. | 2023
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Implication of site-specific segregation on grain boundary structural transition and deformation response in nanocrystalline Ni-Nb alloyJha, Roshan Kumar / Kumar, Ranjeet / Dutta, Amlan / Mandal, Sumantra et al. | 2023
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Theoretical exploration and design of low-dimensional ferroelectricsZhang, Lei / Liu, Minghao / Du, Aijun et al. | 2023
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Machine learning informed tetragonal ratio c/a of martensiteLiu, Hao-Xuan / Yan, Hai-Le / Zhao, Ying / Jia, Nan / Tang, Shuai / Cong, Daoyong / Yang, Bo / Li, Zongbin / Zhang, Yudong / Esling, Claude et al. | 2023