Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

Zhou, Hao; Zhou, Shuxiang; Hua, Zilong; Bawane, Kaustubh; Feng, Tianli

doi:10.1063/5.0173762

Title: Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

Journal Article · Mon Nov 06 00:00:00 EST 2023 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0173762· OSTI ID:2279187

^[1];

^[2];

^[1]

Univ. of Utah, Salt Lake City, UT (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

This content will become publicly available on Wed Nov 06 00:00:00 EST 2024

Cite

Export

Save

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF)

Grant/Contract Number:: AC07-05ID14517; CBET 2212830; 2138259; 2138286; 2138307; 2137603; 2138296

OSTI ID:: 2279187

Report Number(s):: INL/JOU-23-74313-Rev000

Journal Information:: Applied Physics Letters, Vol. 123, Issue 19; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (38)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Unified first-principles theory of thermal properties of insulators Ravichandran, Navaneetha K.; Broido, David Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevB.98.085205	journal	August 2018
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Unusual high thermal conductivity in boron arsenide bulk crystals Tian, Fei; Song, Bai; Chen, Xi Science, Vol. 361, Issue 6402 https://doi.org/10.1126/science.aat7932	journal	July 2018
Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids Feng, Tianli; Ruan, Xiulin Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045202	journal	January 2016
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids Feng, Tianli; Lindsay, Lucas; Ruan, Xiulin Physical Review B, Vol. 96, Issue 16 https://doi.org/10.1103/PhysRevB.96.161201	journal	October 2017
Erratum: Accurate and simple analytic representation of the electron-gas correlation energy [Phys. Rev. B 45, 13244 (1992)] Perdew, John P.; Wang, Yue Physical Review B, Vol. 98, Issue 7 https://doi.org/10.1103/PhysRevB.98.079904	journal	August 2018
Thermal conductivity of NaCl, MgO, coesite and stishovite up to 40 kbar Yukutake, Hideo; Shimada, Mitshuhiko Physics of the Earth and Planetary Interiors, Vol. 17, Issue 3 https://doi.org/10.1016/0031-9201(78)90036-5	journal	October 1978
Thermal Conductivity of Silicon from 300 to 1400°K Shanks, H. R.; Maycock, P. D.; Sidles, P. H. Physical Review, Vol. 130, Issue 5 https://doi.org/10.1103/PhysRev.130.1743	journal	June 1963
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity Han, Zherui; Yang, Xiaolong; Li, Wu Computer Physics Communications, Vol. 270 https://doi.org/10.1016/j.cpc.2021.108179	journal	January 2022
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution Mortazavi, Bohayra; Podryabinkin, Evgeny V.; Novikov, Ivan S. Computer Physics Communications, Vol. 258 https://doi.org/10.1016/j.cpc.2020.107583	journal	January 2021
Thermal conductivity of group-III phosphides: The special case of GaP Dongre, Bonny; Carrete, Jesús; Mingo, Natalio Physical Review B, Vol. 106, Issue 20 https://doi.org/10.1103/PhysRevB.106.205202	journal	November 2022
Stronger role of four-phonon scattering than three-phonon scattering in thermal conductivity of III-V semiconductors at room temperature Yang, Xiaolong; Feng, Tianli; Li, Ju Physical Review B, Vol. 100, Issue 24 https://doi.org/10.1103/PhysRevB.100.245203	journal	December 2019
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Thermal-barrier coatings for more efficient gas-turbine engines Clarke, David R.; Oechsner, Matthias; Padture, Nitin P. MRS Bulletin, Vol. 37, Issue 10 https://doi.org/10.1557/mrs.2012.232	journal	October 2012
Survey of ab initio phonon thermal transport Lindsay, L.; Hua, C.; Ruan, X. L. Materials Today Physics, Vol. 7 https://doi.org/10.1016/j.mtphys.2018.11.008	journal	December 2018
Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point Glassbrenner, C. J.; Slack, Glen A. Physical Review, Vol. 134, Issue 4A https://doi.org/10.1103/PhysRev.134.A1058	journal	May 1964
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Experimental observation of high thermal conductivity in boron arsenide Kang, Joon Sang; Li, Man; Wu, Huan Science, Vol. 361, Issue 6402 https://doi.org/10.1126/science.aat5522	journal	July 2018
Lattice dynamics of anharmonic solids from first principles Hellman, O.; Abrikosov, I. A.; Simak, S. I. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180301	journal	November 2011
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0016	book	October 2010
High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity Xia, Yi; Hegde, Vinay I.; Pal, Koushik Physical Review X, Vol. 10, Issue 4 https://doi.org/10.1103/PhysRevX.10.041029	journal	November 2020
Emerging challenges and materials for thermal management of electronics Moore, Arden L.; Shi, Li Materials Today, Vol. 17, Issue 4 https://doi.org/10.1016/j.mattod.2014.04.003	journal	May 2014
Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon Jain, Ankit; McGaughey, Alan J. H. Computational Materials Science, Vol. 110 https://doi.org/10.1016/j.commatsci.2015.08.014	journal	December 2015
Thermal Conductivity of Eight Halide Crystals in the Temperature Range 220°K to 390°K McCarthy, Kathryn A.; Ballard, Stanley S. Journal of Applied Physics, Vol. 31, Issue 8 https://doi.org/10.1063/1.1735853	journal	August 1960
Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite Kresse, G.; Furthmüller, J.; Hafner, J. Europhysics Letters (EPL), Vol. 32, Issue 9 https://doi.org/10.1209/0295-5075/32/9/005	journal	December 1995
Local density functional theory of atoms and molecules Parr, R. G.; Gadre, S. R.; Bartolotti, L. J. Proceedings of the National Academy of Sciences, Vol. 76, Issue 6 https://doi.org/10.1073/pnas.76.6.2522	journal	June 1979
On the diversity in the thermal transport properties of graphene: A first-principles-benchmark study testing different exchange-correlation functionals Qin, Guangzhao; Qin, Zhenzhen; Wang, Huimin Computational Materials Science, Vol. 151 https://doi.org/10.1016/j.commatsci.2018.05.007	journal	August 2018
Assessing the performance of recent density functionals for bulk solids Csonka, Gábor I.; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155107	journal	April 2009
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Precise determination of lattice parameter and thermal expansion coefficient of silicon between 300 and 1500 K Okada, Yasumasa; Tokumaru, Yozo Journal of Applied Physics, Vol. 56, Issue 2, p. 314-320 https://doi.org/10.1063/1.333965	journal	July 1984
High thermal conductivity in cubic boron arsenide crystals Li, Sheng; Zheng, Qiye; Lv, Yinchuan Science, Vol. 361, Issue 6402 https://doi.org/10.1126/science.aat8982	journal	July 2018
First-principles phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential Taheri, Armin; Da Silva, Carlos; Amon, Cristina H. Journal of Applied Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.5027619	journal	June 2018
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
On the isotope effect in thermal conductivity of silicon Inyushkin, A. V.; Taldenkov, A. N.; Gibin, A. M. physica status solidi (c), Vol. 1, Issue 11 https://doi.org/10.1002/pssc.200405341	journal	November 2004

Similar Records

Taming Conformational Heterogeneity on Ion Racetrack to Unveil Principles that Drive Membrane Permeation of Cyclosporines

Journal Article · Sat Mar 16 00:00:00 EDT 2024 · JACS Au · OSTI ID:2279187

Limbach, Miranda N.; Lindberg, Edward T.; Olivos, Hernando J.; +6 more

Unpolarized proton PDF at NNLO from lattice QCD with physical quark masses

Journal Article · Fri Apr 28 00:00:00 EDT 2023 · Physical Review. D. · OSTI ID:2279187

Gao, Xiang; Hanlon, Andrew D.; Holligan, Jack; +5 more

Transversity PDFs of the proton from lattice QCD with physical quark masses

Journal Article · Tue Mar 19 00:00:00 EDT 2024 · Physical Review. D. · OSTI ID:2279187

Gao, Xiang; Hanlon, Andrew D.; Mukherjee, Swagato; +4 more

Related Subjects

42 ENGINEERING
thermal conductivity
density function theory
exchange-correlation functional
first principles
fourth-order force constants
four-phonon scattering
ab-initio molecular dynamics
local density approximations
finite difference methods
interatomic force constants
graphene
chemical compounds
phonon scattering

Title: Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

Citation Formats

References (38)

Similar Records

Related Subjects