Phonon anharmonicity in silicon from 100 to 1500 K

Kim, D. S.; Smith, Hillary L.; Niedziela, Jennifer L.; Li, Chen W.; Abernathy, Douglas L.; Fultz, B.

doi:10.1103/PhysRevB.91.014307

Phonon anharmonicity in silicon from 100 to 1500 K

Journal Article · Wed Jan 21 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.014307· OSTI ID:1185765

Kim, D. S. ^[1]; Smith, Hillary L. ^[1]; Niedziela, Jennifer L. ^[2]; Li, Chen W. ^[3]; Abernathy, Douglas L. ^[4]; Fultz, B. ^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Instrument and Source Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division

Inelastic neutron scattering was performed on silicon powder to measure the phonon density of states (DOS) from 100 to 1500 K. The mean fractional energy shifts with temperature of the modes were $$\langle$$Δε_i/ε_iΔT$$\rangle$$=₋0.07, giving a mean isobaric Grüneisen parameter of +6.95±0.67, which is significantly different from the isothermal parameter of +0.98. These large effects are beyond the predictions from quasiharmonic models using density functional theory or experimental data, demonstrating large effects from phonon anharmonicity. At 1500 K the anharmonicity contributes 0.15k_B/atom to the vibrational entropy, compared to 0.03k_B/atom from quasiharmonicity. Lastly, excellent agreement was found between the entropy from phonon DOS measurements and the reference NIST-JANAF thermodynamic entropy from calorimetric measurements.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; FG02-03ER46055

OSTI ID:: 1185765

Alternate ID(s):: OSTI ID: 1180194

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 1 Vol. 91; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Thermal conductivity of strained silicon: molecular dynamics insight and kinetic theory approach Kuryliuk, Vasyl; Nepochatyi, Oleksii; Chantrenne, Patrice arXiv https://doi.org/10.48550/arxiv.1904.10204	text	January 2019

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