CONDUCTIVITY

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Sampling-accelerated prediction of phonon scattering rates for converged thermal conductivity and radiative properties
《npj Computational Materials》2024年第1期2910-2918,共9页Ziqi Guo Zherui Han Dudong Feng Guang Lin Xiulin Ruan 
supported by National Science Foundation(Award No.2102645);supported by National Science Foundation(Award No.2321301);supported by National Science Foundation(Award No.2311848).
The prediction of thermal conductivity and radiative properties is crucial.However,computing phonon scattering,especially for four-phonon scattering,could be prohibitively expensive,and the thermal conductivity for si...
关键词：ESTIMATION PHONON CONDUCTIVITY 
Enhancing the thermal conductivity of semiconductor thin films via phonon funneling
《npj Computational Materials》2024年第1期1414-1422,共9页C.Jaymes Dionne Sandip Thakur Nick Scholz Patrick Hopkins Ashutosh Giri 
supported by the Office of Naval Research,Grant No.N00014-24-1-2419;supported by the Army Research Office,Grant No.W911NF-21-1-0119;the National Science Foundation(NSF Award No.2318576).
The second law of thermodynamics asserts that energy diffuses from hot to cold.The resulting temperature gradients drive the efficiencies and failures in a plethora of technologies.However,as the dimensionalities of m...
关键词：THERMAL CONDUCTIVITY FILMS 
De novo design of polymer electrolytes using GPT-based and diffusion-based generative models
《npj Computational Materials》2024年第1期119-131,共13页Zhenze Yang Weike Ye Xiangyun Lei Daniel Schweigert Ha-Kyung Kwon Arash Khajeh 
Solid polymer electrolytes offer promising advancements for next-generation batteries,boasting superior safety,enhanced specific energy,and extended lifespans over liquid electrolytes.However,low ionic conductivity an...
关键词：polymer DIFFUSION CONDUCTIVITY 
Thermal conductivity of glasses: first-principles theory and applications被引量：1
《npj Computational Materials》2023年第1期1253-1274,共22页Michele Simoncelli Francesco Mauri Nicola Marzari 
N.M.acknowledges funding from the Swiss National Science Foundation under the Sinergia grant no.189924;M.S.acknowledges support from Gonville and Caius College,and from the SNSF project P500PT_203178;Part of the calculations presented in this work have been performed using computational resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service(www.hpc.cam.ac.uk)funded by EPSRC Tier-2 capital grant EP/T022159/1.
Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem.The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity—the fo...
关键词：GLASSES CONDUCTIVITY HARMONIC 
High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity被引量：1
《npj Computational Materials》2023年第1期2231-2242,共12页Meiirbek Islamov Hasan Babaei Ryther Anderson Kutay B.Sezginel Jeffrey R.Long Alan J.H.McGaughey Diego A.Gomez-Gualdron Christopher E.Wilmer 
M.I.and C.E.W.gratefully acknowledge support from the National Science Foundation(NSF),awards CBET-1804011 and OAC-1931436;also thank the Center for Research Computing(CRC)at the University of Pittsburgh for providing computational resources.D.A.G-.G.acknowledges funding from the Institute from Data-Driven Dynamical Design(ID4)funded through NSF grant OAC-2118201;also thanks access to the Mio supercomputer at Colorado School of Mines.A.J.H.M acknowledges funding from the National Science Foundation(NSF),award DMR-2025013;H.B.and J.R.L.gratefully acknowledge support from the Hydrogen Materials-Advanced Research Consortium(HyMARC),established as part of the Energy Materials Network under the U.S.Department of Energy,Office of Energy Efficiency and Renewable Energy,under Contract No.DE-AC02-05CH11231.
Thermal energy management in metal-organic frameworks(MOFs)is an important,yet often neglected,challenge for many adsorption-based applications such as gas storage and separations.Despite its importance,there is insuf...
关键词：CONDUCTIVITY THERMAL pores 
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
《npj Computational Materials》2023年第1期696-706,共11页Alfredo Fiorentino Paolo Pegolo Stefano Baroni 
This work was partially funded by the EU through the MAX Centre of Excellence for supercomputing applications(Project No.10109337);the Italian Ministry of Research and Education through by the Italian MUR through the PRIN 2017 FERMAT(grant No.2017KFY7XF);by the National Centre from HPC,Big Data,and Quantum Computing(grant No.CN00000013).
In the past few years,the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model.The resulting formulation,based on the Green-Kubo linear response or the Wigner-...
关键词：GLASSES CONDUCTIVITY THERMAL 
Predicting lattice thermal conductivity via machine learning: a mini review被引量：2
《npj Computational Materials》2023年第1期2322-2332,共11页Yufeng Luo Mengke Li Hongmei Yuan Huijun Liu Ying Fang 
We thank financial support from the National Natural Science Foundation of China(Grant No.62074114).
Over the past few decades,molecular dynamics simulations and first-principles calculations have become two major approaches to predict the lattice thermal conductivity(κ_(L)),which are however limited by insufficient...
关键词：CONDUCTIVITY LATTICE THERMAL 
Simultaneous enhancement in electrical conductivity and Seebeck coefficient by single-to double-valley transition in a Dirac-like band被引量：1
《npj Computational Materials》2022年第1期2239-2246,共8页Yu Dai Wenjiang Zhou Hyun-Jung Kim Qichen Song Xin Qian Te-Huan Liu Ronggui Yang 
T.-H.L.and R.Y.acknowledge that this work was financially supported from the National Key Research and Development Program of China under Grant No.2022YFB3803900;from the National Natural Science Foundation of China under Grant No.52076089;H.-J.K.gratefully acknowledges financial support from the AIDAS project of the Forschungszentrum Jülich and CEA and from the Alexander von Humboldt Foundation(No.KOR 1211335 HFST-P)。
SnTe possesses a single-to double-valley transition in the conduction band minimum when a compressive strain is applied.Through a tight-binding analysis,it is shown that the variation of the band structure is attribut...
关键词：CONDUCTIVITY DOUBLE COEFFICIENT 
Unexpected thermal conductivity enhancement in aperiodic superlattices discovered using active machine learning被引量：1
《npj Computational Materials》2022年第1期99-105,共7页Prabudhya Roy Chowdhury Xiulin Ruan 
This work was supported by the Defense Advanced Research Projects Agency (Award No.HR0011-15-2-0037) and the School of Mechanical Engineering,Purdue University.
While machine learning(ML)has shown increasing effectiveness in optimizing materials properties under known physics,its application in discovering new physics remains challenging due to its interpolative nature.In thi...
关键词：THERMAL CONDUCTIVITY TRANSPORT 
Temperature-and vacancy-concentration-dependence of heat transport in Li_(3)ClO from multi-method numerical simulations被引量：3
《npj Computational Materials》2022年第1期197-205,共9页Paolo Pegolo Stefano Baroni Federico Grasselli 
This work was partially funded by the EU through the MAX Centre of Excellence for supercomputing applications(Project No.824143);the Italian Ministry of Research and education through the PRIN 2017 FERMAT grant.F.G.acknowledges funding from the Swiss National Science Foundation(SNSF),through Project No.200021-182057;from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Action IF-EF-ST,grant agreement No.101018557(TRANQUIL)。
Despite governing heat management in any realistic device,the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known:existing calculations,all based on simplistic semi-empirical mode...
关键词：transport CONDUCTIVITY eventually 
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