Fredrik Eriksson, Erik Fransson, Christopher Linderälv, Zheyong Fan, Paul Erhart, Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering, arXiv:2304.06978 [cond-mat.mtrl-sci]

Petter Rosander, Erik Fransson, Cosme Milesi-Brault, Constance Toulouse, Frederic Bourdarot, Andrea Piovano, Alexei Bossak, Mael Guennou, and Goran Wahnstrom, Anharmonicity of the antiferrodistortive soft mode in barium zirconate BaZrO3, arXiv:2303.12548 [cond-mat.mtrl-sci]

Ke Xu, Yongchao Hao, Ting Liang, Penghua Ying, Jianbin Xu, Jianyang Wu, Zheyong Fan, Accurate prediction of heat conductivity of water by a neuroevolution potential, arXiv:2302.12328 [physics.comp-ph]

Yajuan Cheng, Zheyong Fan, Tao Zhang, Masahiro Nomura, Sebastian Volz, Guimei Zhu, Baowen Li, Shiyun Xiong, Magic angle in thermal conductivity of twisted bilayer graphene, arXiv:2301.00323 [cond-mat.mes-hall]

Erik Fransson, Julia Wiktor, Paul Erhart, Phase transitions in inorganic halide perovskites from machine learning potentials, arXiv:2301.03497 [cond-mat.mtrl-sci]

Erik Fransson, Petter Rosander, Fredrik Eriksson, J. Magnus Rahm, Terumasa Tadano, Paul Erhart, Probing the limits of the phonon quasi-particle picture: The transition from underdamped to overdamped dynamics in CsPbBr3, arXiv:2211.08197 [cond-mat.mtrl-sci]

Insa F. de Vries, Helena Osthues, Nikos L. Doltsinis, Thermal conductivity across transition metal dichalcogenide bilayers, iScience 26, 106447 (2023).

Wenhao Sha, Xuan Dai, Siyu Chen, Binglun Yin, Fenglin Guo, Phonon thermal transport in two-dimensional PbTe monolayers via extensive molecular dynamics simulations with a neuroevolution potential, Materials Today Physics, 101066 (2023).

Shuning Pan, Tianheng Huang, Allona Vazan, Zhixin Liang, Cong Liu, Junjie Wang, Chris J. Pickard, Hui-Tian Wang, Dingyu Xing, Jian Sun, Magnesium oxide-water compounds at megabar pressure and implications on planetary interiors, Nature Communications 14, 1165 (2023).

Ziyue Zhou, Ke Xu, Zixuan Song, Zhen Wang, Yanwen Lin, Qiao Shi, Yongchao Hao, Yuequn Fu, Zhisen Zhang, and Jianyang Wu, Isotope doping-induced crossover shift in the thermal conductivity of thin silicon nanowires, J. Phys.: Condens. Matter 35, 085702 (2023).

Haikuan Dong, Chenyang Cao, Penghua Ying, Zheyong Fan, Ping Qian, Yanjing Su, Anisotropic and high thermal conductivity in monolayer quasi-hexagonal fullerene: A comparative study against bulk phase fullerene, International Journal of Heat and Mass Transfer 206, 123943 (2023).

Han Wei, Yue Hu, Hua Bao, Influence of point defects and multiscale pores on the different phonon transport regimes, Communications Materials 4, 3 (2023).

Yanzhou Wang, Zheyong Fan, Ping Qian, Miguel A. Caro, Tapio Ala-Nissila, Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine-learning molecular dynamics simulations, Phys. Rev. B 107, 054303 (2023).

Penghua Ying, Haikuan Dong, Ting Liang, Zheyong Fan, Zheng Zhong, and Jin Zhang, Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning molecular dynamics simulations, Extreme Mechanics Letters, 58, 101929 (2023).

Penghua Ying, Ting Liang, Ke Xu, Jin Zhang, Jianbin Xu, Jianyang Wu, Zheyong Fan, Tapio Ala-Nissila, Zheng Zhong, Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential, International Journal of Heat and Mass Transfer, 202, 123681 (2023).

Xin Wu, Penghua Ying, Chunlei Li, and Qiang Han, Dual effects of hetero-interfaces on phonon thermal transport across graphene/C3N lateral superlattices, International Journal of Heat and Mass Transfer, 201, 123643 (2023).

Zhi-Hui Li, Chenchen Lu, Aiqiang Shi, Sihan Zhao, Bingxian Ou, and Ning Wei, A Multi-Scale Study on Deformation and Failure Process of Metallic Structures in Extreme Environment, Int. J. Mol. Sci. 23, 14437 (2022).

Ke Xu, Ting Liang, Yuequn Fu, Zhen Wang, Zheyong Fan, Ning Wei, Jianbin Xu, Zhisen Zhang, and Jianyang Wu, Gradient nano-grained graphene as 2D thermal rectifier: A molecular dynamics based machine learning study, Appl. Phys. Lett. 121, 133501 (2022)

Xiaomeng Wang, Yong Wang, Junjie Wang, Shuing Pan, Qing Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun, Pressure stabilized lithium-aluminum compounds with both superconducting and superionic behaviors Phys. Rev. Lett. 129, 246403 (2022).

Zheyong Fan, Yanzhou Wang, Penghua Ying, Keke Song, Junjie Wang, Yong Wang, Zezhu Zeng, Ke Xu, Eric Lindgren, J. Magnus Rahm, Alexander J. Gabourie, Jiahui Liu, Haikuan Dong, Jianyang Wu, Yue Chen, Zheng Zhong, Jian Sun, Paul Erhart, Yanjing Su, Tapio Ala-Nissila, GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations, The Journal of Chemical Physics 157, 114801 (2022).

Alexander J. Gabourie, Çağıl Köroğlu, and Eric Pop, Substrate-dependence of monolayer MoS2 thermal conductivity and thermal boundary conductance, Journal of Applied Physics 131, 195103 (2022).

Haikuan Dong, Zheyong Fan, Ping Qian, Yanjing Su, Exactly equivalent thermal conductivity in finite systems from equilibrium and nonequilibrium molecular dynamics simulations, Physica E 144, 115410 (2022).

Ting Liang, Ke Xu, Meng Han, Yimin Yao, Zhisen Zhang, Xiaoliang Zeng, Jianbin Xu, Jianyang Wu, Abnormally High Thermal Conductivity in Fivefold Twinned Diamond Nanowires, Materials Today Physics 25, 100705 (2022).

Hao Feng, Kai Zhang, Xin Wang, Guiqing Zhang and Xiaoyong Guo, Thermal transport of bilayer graphene: a homogeneous nonequilibrium molecular dynamics study, Physica Scripta, 97, 045704 (2022).

Wenhao Sha, Xuan Dai, Siyu Chen and Fenglin Guo, Phonon thermal transport in graphene/h-BN superlattice monolayers Diamond and Related Materials, 129, 109341 (2022).

Wenhao Sha and Fenglin Guo, Thermal transport in two-dimensional carbon nitrides: A comparative molecular dynamics study, Carbon Trends, 7, 100161 (2022).

Zheyong Fan, Improving the accuracy of the neuroevolution machine learning potentials for multi-component systems, Journal of Physics: Condensed Matter 34 125902 (2022).

Xin Wu and Qiang Han, Tunable anisotropic in-plane thermal transport of multilayer graphene induced by 2D empty space: Insights from interfaces, Surfaces and Interfaces, 33, 102296 (2022).

Xin Wu and Qiang Han, Maximum thermal conductivity of multilayer graphene with periodic two-dimensional empty space, International Journal of Heat and Mass Transfer, 191, 122829 (2022).

Xin Wu and Qiang Han, Transition from incoherent to coherent phonon thermal transport across graphene/h-BN van der Waals superlattices, International Journal of Heat and Mass Transfer, 184, 122390 (2022).

Penghua Ying, Ting Liang, Yao Du, Jin Zhang, Xiaoliang Zeng, and Zheng Zhong, Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene, International Journal of Heat and Mass Transfer, 183, 122060 (2022).

Shuo Jin, Zhongwei Zhang, Yangyu Guo, Jie Chen, Masahiro Nomura, and Sebastian Volz, Optimization of interfacial thermal transport in Si/Ge heterostructure driven by machine learning, International Journal of Heat and Mass Transfer, 182, 122014 (2022).

Keqiang Li, Yajuan Cheng, Maofeng Dou, Wang Zeng, Sebastian Volz, and Shiyun Xiong, Tuning the Anisotropic Thermal Transport in {110}-Silicon Membranes with Surface Resonances, Nanomaterials 12, 123 (2022).

Keqiang Li, Yajuan Cheng, Hongying Wang, Yangyu Guo, Zhongwei Zhang, Marc Bescond, Massahiro Nomura, Sebastian Volz, Xiaohong Zhang, and Shiyun Xiong, Phonon resonant effect in silicon membranes with different crystallographic orientations, International Journal of Heat and Mass Transfer, 183 122144 (2022).

Sang-Hyuk Park, Hun Lee, Sehyuk Lee, Austin J. Minnich, Woo-Lim Jeong, Dong-Seon Lee, Soon-Sung So, Joo-Hyoung Lee, Young Min Song, and Young-Dahl Jho, Annealing-based manipulation of thermal phonon transport from light-emitting diodes to graphene, Journal of Applied Physics 130, 244303 (2021).

Haikuan Dong, Petri Hirvonen, Zheyong Fan, Ping Qian, Yanjing Su, and Tapio Ala-Nissila, Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations, Journal of Applied Physics 130, 235102 (2021).

Joakim Brorsson, Arsalan Hashemi, Zheyong Fan, Erik Fransson, Fredrik Eriksson, Tapio Ala-Nissila, Arkady V. Krasheninnikov, Hannu-Pekka Komsa, Paul Erhart, Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy, Advanced Theory and Simulations 4, 2100217 (2021).

Shi En Kim, Fauzia Mujid, Akash Rai, Fredrik Eriksson, Joonki Suh, Preeti Poddar, Ariana Ray, Chibeom Park, Erik Fransson, Yu Zhong, David A. Muller, Paul Erhart, David G. Cahill, and Jiwoong Park, Extremely anisotropic van der Waals thermal conductors, Nature 597, 660 (2021).

Yao Du, Penghua Ying, and Jin Zhang, Prediction and optimization of the thermal transport in hybrid carbon-boron nitride honeycombs using machine learning, Carbon 184, 492 (2021).

Zheyong Fan, Zezhu Zeng, Cunzhi Zhang, Yanzhou Wang, Keke Song, Haikuan Dong, Yue Chen, and Tapio Ala-Nissila, Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport, Phys. Rev. B. 104, 104309 (2021).

Xin Wu and Qiang Han, Phonon Thermal Transport across Multilayer Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, ACS Appl. Mater. Interfaces 13, 32564 (2021).

Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong, Zheyong Fan, Davide Donadio, Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling, Phys. Rev. Lett. 127, 025902 (2021).

Zhongwei Zhang, Yangyu Guo, Marc Bescond, Jie Chen, Masahiro Nomura, Sebastian Volz, Generalized decay law for particlelike and wavelike thermal phonons, Phys. Rev. B 103, 184307 (2021).

Hongying Wang, Yajuan Cheng, Zheyong Fan, Yangyu Guo, Zhongwei Zhang, Marc Bescond, M. Nomura, Sebastian Volz, Tapio Ala-Nissila and Shiyun Xiong, Anomalous thermal conductivity enhancement in low dimensional resonant nanostructures due to imperfections Nanoscale 13, 10010 (2021),

Alexander J. Gabourie, Zheyong Fan, Tapio Ala-Nissila, Eric Pop, Spectral Decomposition of Thermal Conductivity: Comparing Velocity Decomposition Methods in Homogeneous Molecular Dynamics Simulations, Phys. Rev. B 103, 205421 (2021).

Xin Wu and Qiang Han, Thermal transport in pristine and defective two-dimensional polyaniline, International Journal of Heat and Mass Transfer 173, 121235 (2021).

Xin Wu and Qiang Han, Semidefective Graphene/h-BN In-Plane Heterostructures: Enhancing Interface Thermal Conductance by Topological Defects, J. Phys. Chem. C 125, 2748 (2021).

Haikuan Dong, Shiyun Xiong, Zheyong Fan, Ping Qian, Yanjing Su, Tapio Ala-Nissila, Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations, Phys. Rev. B 103, 035417 (2021).

Nicholas W. Lundgren, Giuseppe Barbalinardo, Davide Donadio, Mode Localization and Suppressed Heat Transport in Amorphous Alloys, Phys. Rev. B 103, 024204 (2021).

Edgar Alejandro Bea, María Florencia Carusela, Alejandro Soba, Alejandro Gabriel Monastra and Agustín Matias Mancardo Viotti, Thermal conductance of structured Silicon nanocrystals, Modelling Simul. Mater. Sci. Eng. 28, 075004 (2020).

Alexander Joseph Gabourie, Saurabh Vinayak Suryavanshi, Amir Barati Farimani, and Eric Pop, Reduced Thermal Conductivity of Supported and Encased Monolayer and Bilayer MoS₂, 2D Materials 8, 011001 (2020).

Xin Wu and Qiang Han Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous, Computational Materials Science 184, 109938 (2020).

Xin Wu and Qiang Han Thermal conductivity of defective graphene: an efficient molecular dynamics study based on graphics processing units, Nanotechnology 31 215708 (2020).

Haikuan Dong, Zheyong Fan, Ping Qian, Tapio Ala-Nissila, and Yanjing Su, Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study, Carbon 161, 800 (2020).

Bo Fu, Kevin D. Parrish, Hyun-Young Kim, Guihua Tang, and Alan J. H. McGaughey, Phonon Confinement and Transport in Ultrathin Films, Phys. Rev. B 101, 045417 (2020).

Zheyong Fan, Yanzhou Wang, Xiaokun Gu, Ping Qian, Yanjing Su, and Tapio Ala-Nissila, A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties, J. Phys.: Condens. Matter 32, 135901 (2020).

Zhen Li, Shiyun Xiong, Charles Sievers, Yue Hu, Zheyong Fan, Ning Wei, Hua Bao, Shunda Chen, Davide Donadio, and Tapio Ala-Nissila, Influence of Thermostatting on Nonequilibrium Molecular Dynamics Simulations of Heat Conduction in Solids, J. Chem. Phys. 151, 234105 (2019).

Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio, and Stefano Baroni, Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach, Nature Communications 10, 3853 (2019).

Xiaokun Gu, Zheyong Fan, Hua Bao, and CY Zhao, Revisiting phonon-phonon scattering in single-layer graphene, Phys. Rev. B 100, 064306 (2019).

Zheyong Fan, Haikuan Dong, Ari Harju, and Tapio Ala-Nissila, Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials, Phys. Rev. B 99, 064308 (2019).

Ke Xu, Alexander J Gabourie, Arsalan Hashemi, Zheyong Fan, Ning Wei, Amir Barati Farimani, Hannu-Pekka Komsa, Arkady V Krasheninnikov, Eric Pop, Tapio Ala-Nissila, Thermal transport in MoS₂ from molecular dynamics using different empirical potentials, Phys. Rev. B 99, 054303 (2019).

Zheyong Fan, Ville Vierimaa, and Ari Harju, GPUQT: An efficient linear-scaling quantum transport code fully implemented on graphics processing units, Comput. Phys. Commun. 230, 113 (2018).

Ke Xu, Zheyong Fan, Jicheng Zhang, Ning Wei, Tapio Ala-Nissila, Thermal transport properties of single-layer black phosphorous from extensive molecular dynamics simulations, Modelling Simul. Mater. Sci. Eng. 26 085001 (2018).

Haikuan Dong, Petri Hirvonen, Zheyong Fan, Tapio Ala-Nissila, Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride, Physical Chemistry Chemical Physics 20, 24602 (2018).

Ali Rajabpour, Zheyong Fan, S Mehdi Vaez Allaei, Inter-layer and intra-layer heat transfer in bilayer/monolayer graphene van der Waals heterostructure: Is there a Kapitza resistance analogous?, Applied Physics Letters 112, 233104 (2018).

Haikuan Dong, Zheyong Fan, Libin Shi, Ari Harju, Tapio Ala-Nissila, Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon, Physical Review B 97, 094305 (2018).

Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi, Zheyong Fan, Timon Rabczuk, N-graphdiyne two-dimensional nanomaterials: semiconductors with low thermal conductivity and high stretchability, Carbon 137, 57 (2018).

Petri Hirvonen, Gabriel Martine La Boissonière, Zheyong Fan, Cristian-Vasile Achim, Nikolas Provatas, Ken R Elder, Tapio Ala-Nissila, Grain extraction and microstructural analysis method for two-dimensional poly and quasicrystalline solids, Physical Review Materials 2, 103603 (2018).

Zheyong Fan, Luiz Felipe C Pereira, Petri Hirvonen, Mikko M Ervasti, Ken R Elder, Davide Donadio, Tapio Ala-Nissila, Ari Harju, Thermal conductivity decomposition in two-dimensional materials: Application to graphene, Physical Review B 95, 144309 (2017).

Zheyong Fan, Andreas Uppstu, Ari Harju, Dominant source of disorder in graphene: charged impurities or ripples?, 2D Materials 4, 025004 (2017).

Zheyong Fan, Wei Chen, Ville Vierimaa, Ari Harju, Efficient molecular dynamics simulations with many-body potentials on graphics processing units, Computer Physics Communications 218, 10 (2017).

Khatereh Azizi, Petri Hirvonen, Zheyong Fan, Ari Harju, Ken R Elder, Tapio Ala-Nissila, S Mehdi Vaez Allaei, Kapitza thermal resistance across individual grain boundaries in graphene, Carbon 125, 384 (2017).

Zheyong Fan, Petri Hirvonen, Luiz Pereira, Mikko Ervasti, Ken Elder, Davide Donadio, Ari Harju, Tapio Ala-Nissila, Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations, Nano Letters 17, 5919 (2017).

Bohayra Mortazavi, Aurélien Lherbier, Zheyong Fan, Ari Harju, Timon Rabczuk, Jean-Christophe Charlier, Thermal and electronic transport characteristics of highly stretchable graphene kirigami, Nanoscale 9, 16329 (2017).

Petri Hirvonen, Zheyong Fan, Mikko M Ervasti, Ari Harju, Ken R Elder, Tapio Ala-Nissila, Energetics and structure of grain boundary triple junctions in graphene, Scientific Reports 7, 4754 (2017).

Petri Hirvonen, Mikko M Ervasti, Zheyong Fan, Morteza Jalalvand, Matthew Seymour, S Allaei, Nikolas Provatas, Ari Harju, Ken R Elder, Tapio Ala-Nissila, Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models, Physical Review B 94, 035414 (2016).

Bohayra Mortazavi, Zheyong Fan, Luiz Felipe C Pereira, Ari Harju, Timon Rabczuk, Amorphized graphene: A stiff material with low thermal conductivity, Carbon 103, 318 (2016).