Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects

被引:57
作者
Shulumba, Nina [1 ]
Hellman, Olle [1 ]
Minnich, Austin J. [1 ]
机构
[1] CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA
基金
瑞典研究理事会; 美国国家科学基金会;
关键词
NEUTRON-SCATTERING SPECTRA; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ACOUSTIC MODES; NORMAL-ALKANES; BASIS-SET; ELECTRONICS; CHALLENGES; POLYMERS; MODULUS;
D O I
10.1103/PhysRevLett.119.185901
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Molecular crystals such as polyethylene are of intense interest as flexible thermal conductors, yet their intrinsic upper limits of thermal conductivity remain unknown. Here, we report a study of the vibrational properties and lattice thermal conductivity of a polyethylene molecular crystal using an ab initio approach that rigorously incorporates nuclear quantum motion and finite temperature effects. We obtain a thermal conductivity along the chain direction of around 160 Wm(-1) K-1 at room temperature, providing a firm upper bound for the thermal conductivity of this molecular crystal. Furthermore, we show that the inclusion of quantum nuclear effects significantly impacts the thermal conductivity by altering the phase space for three-phonon scattering. Our computational approach paves the way for ab initio studies and computational material discovery of molecular solids free of any adjustable parameters.
引用
收藏
页数:6
相关论文
共 50 条
  • [21] Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation
    McGaughey, Alan J. H.
    Jain, Ankit
    Kim, Hyun-Young
    Fu, Bo
    JOURNAL OF APPLIED PHYSICS, 2019, 125 (01)
  • [22] Anharmonicity and lattice thermal conductivity of negative thermal expansion materials Zn(CN)2 and Cd(CN)2 by first-principles calculations
    Sun, Ya-Ning
    Wang, Lei
    Wang, Cong
    DALTON TRANSACTIONS, 2025, 54 (02) : 764 - 773
  • [23] Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
    Seko, Atsuto
    Togo, Atsushi
    Hayashi, Hiroyuki
    Tsuda, Koji
    Chaput, Laurent
    Tanaka, Isao
    PHYSICAL REVIEW LETTERS, 2015, 115 (20)
  • [24] First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder
    Arrigoni, Marco
    Carrete, Jesus
    Mingo, Natalio
    Madsen, Georg K. H.
    PHYSICAL REVIEW B, 2018, 98 (11)
  • [25] Lattice dynamics and thermal properties of SrHfO3 by first-principles calculations
    Murata, Hidenobu
    Yamamoto, Tomoyuki
    Moriwake, Hiroki
    Tanaka, Isao
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2009, 246 (07): : 1628 - 1633
  • [26] Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures
    Mortazavi, Bohayra
    Podryabinkin, Evgeny, V
    Roche, Stephan
    Rabczuk, Timon
    Zhuang, Xiaoying
    Shapeev, Alexander, V
    MATERIALS HORIZONS, 2020, 7 (09) : 2359 - 2367
  • [27] Anisotropic Lattice Thermal Conductivity and Suppressed Acoustic Phonons in MOF-74 from First Principles
    Wang, Xinjiang
    Guo, Ruiqiang
    Xu, Dongyan
    Chung, JaeDong
    Kaviany, Massoud
    Huang, Baoling
    JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (46) : 26000 - 26008
  • [28] First-principles Analysis of Anharmonic Nuclear Motion and Thermal Transport in Thermoelectric Materials
    Tadano, Terumasa
    Tsuneyuki, Shinji
    INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 2015, 1702
  • [29] Effect of thermal lattice and magnetic disorder on phonons in bcc Fe: A first-principles study
    Heine, Matthew
    Hellman, Olle
    Broido, David
    PHYSICAL REVIEW B, 2019, 100 (10)
  • [30] FIRST-PRINCIPLES STUDY OF THE LATTICE THERMAL CONDUCTIVITY OF MoSi2P4 AND WSi2P4 MONOLAYERS
    Wang, Yuhang
    Ding, Wei
    Tao, Yifeng
    SURFACE REVIEW AND LETTERS, 2024, 31 (01)