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Title: Unfolding the complexity of phonon quasi-particle physics in disordered materials

Abstract

The concept of quasi-particles forms the theoretical basis of our microscopic understanding of emergent phenomena associated with quantum-mechanical many-body interactions. However, the quasi-particle theory in disordered materials has proven difficult, resulting in the predominance of mean-field solutions. Here, we report first-principles phonon calculations and inelastic X-ray and neutron-scattering measurements on equiatomic alloys (NiCo, NiFe, AgPd, and NiFeCo) with force-constant dominant disorder—confronting a key 50-year-old assumption in the Hamiltonian of all mean-field quasi-particle solutions for off-diagonal disorder. Our results have revealed the presence of a large, and heretofore unrecognized, impact of local chemical environments on the distribution of the species-pair-resolved force-constant disorder that can dominate phonon scattering. This discovery not only identifies a critical analysis issue that has broad implications for other elementary excitations, such as magnons and skyrmions in magnetic alloys, but also provides an important tool for the design of materials with ultralow thermal conductivities.

Authors:
ORCiD logo; ; ORCiD logo; ; ; ; ; ; ; ORCiD logo; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1619768
Alternate Identifier(s):
OSTI ID: 1606684; OSTI ID: 1649636
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Published Article
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Name: npj Computational Materials Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Mu, Sai, Olsen, Raina J., Dutta, Biswanath, Lindsay, Lucas, Samolyuk, German D., Berlijn, Tom, Specht, Eliot D., Jin, Ke, Bei, Hongbin, Hickel, Tilmann, Larson, Bennet C., and Stocks, George M. Unfolding the complexity of phonon quasi-particle physics in disordered materials. United Kingdom: N. p., 2020. Web. doi:10.1038/s41524-020-0271-3.
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Mu, Sai, Olsen, Raina J., Dutta, Biswanath, Lindsay, Lucas, Samolyuk, German D., Berlijn, Tom, Specht, Eliot D., Jin, Ke, Bei, Hongbin, Hickel, Tilmann, Larson, Bennet C., & Stocks, George M. Unfolding the complexity of phonon quasi-particle physics in disordered materials. United Kingdom. https://doi.org/10.1038/s41524-020-0271-3
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Mu, Sai, Olsen, Raina J., Dutta, Biswanath, Lindsay, Lucas, Samolyuk, German D., Berlijn, Tom, Specht, Eliot D., Jin, Ke, Bei, Hongbin, Hickel, Tilmann, Larson, Bennet C., and Stocks, George M. Fri . "Unfolding the complexity of phonon quasi-particle physics in disordered materials". United Kingdom. https://doi.org/10.1038/s41524-020-0271-3.
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@article{osti_1619768,
title = {Unfolding the complexity of phonon quasi-particle physics in disordered materials},
author = {Mu, Sai and Olsen, Raina J. and Dutta, Biswanath and Lindsay, Lucas and Samolyuk, German D. and Berlijn, Tom and Specht, Eliot D. and Jin, Ke and Bei, Hongbin and Hickel, Tilmann and Larson, Bennet C. and Stocks, George M.},
abstractNote = {The concept of quasi-particles forms the theoretical basis of our microscopic understanding of emergent phenomena associated with quantum-mechanical many-body interactions. However, the quasi-particle theory in disordered materials has proven difficult, resulting in the predominance of mean-field solutions. Here, we report first-principles phonon calculations and inelastic X-ray and neutron-scattering measurements on equiatomic alloys (NiCo, NiFe, AgPd, and NiFeCo) with force-constant dominant disorder—confronting a key 50-year-old assumption in the Hamiltonian of all mean-field quasi-particle solutions for off-diagonal disorder. Our results have revealed the presence of a large, and heretofore unrecognized, impact of local chemical environments on the distribution of the species-pair-resolved force-constant disorder that can dominate phonon scattering. This discovery not only identifies a critical analysis issue that has broad implications for other elementary excitations, such as magnons and skyrmions in magnetic alloys, but also provides an important tool for the design of materials with ultralow thermal conductivities.},
doi = {10.1038/s41524-020-0271-3},
journal = {npj Computational Materials},
number = 1,
volume = 6,
place = {United Kingdom},
year = {Fri Jan 17 00:00:00 EST 2020},
month = {Fri Jan 17 00:00:00 EST 2020}
}
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Journal Article:
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https://doi.org/10.1038/s41524-020-0271-3
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