Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity
Recent studies have reported the experimental discovery that nanoscale specimens of even a natural material, such as diamond, can be deformed elastically to as much as 10% tensile elastic strain at room temperature without the onset of permanent damage or fracture. Computational work combining ab in...
| Main Authors: | , , , , , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2024
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| Online Access: | https://hdl.handle.net/10356/179984 |
| _version_ | 1824455430912344064 |
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| author | Shi, Zhe Tsymbalov, Evgenii Shi, Wencong Barr, Ariel Li, Qingjie Li, Jiangxu Chen, Xing-Qiu Dao, Ming Suresh, Subra Li, Ju |
| author2 | School of Biological Sciences |
| author_facet | School of Biological Sciences Shi, Zhe Tsymbalov, Evgenii Shi, Wencong Barr, Ariel Li, Qingjie Li, Jiangxu Chen, Xing-Qiu Dao, Ming Suresh, Subra Li, Ju |
| author_sort | Shi, Zhe |
| collection | NTU |
| description | Recent studies have reported the experimental discovery that nanoscale specimens of even a natural material, such as diamond, can be deformed elastically to as much as 10% tensile elastic strain at room temperature without the onset of permanent damage or fracture. Computational work combining ab initio calculations and machine learning (ML) algorithms has further demonstrated that the bandgap of diamond can be altered significantly purely by reversible elastic straining. These findings open up unprecedented possibilities for designing materials and devices with extreme physical properties and performance characteristics for a variety of technological applications. However, a general scientific framework to guide the design of engineering materials through such elastic strain engineering (ESE) has not yet been developed. By combining first-principles calculations with ML, we present here a general approach to map out the entire phonon stability boundary in six-dimensional strain space, which can guide the ESE of a material without phase transitions. We focus on ESE of vibrational properties, including harmonic phonon dispersions, nonlinear phonon scattering, and thermal conductivity. While the framework presented here can be applied to any material, we show as an example demonstration that the room-temperature lattice thermal conductivity of diamond can be increased by more than 100% or reduced by more than 95% purely by ESE, without triggering phonon instabilities. Such a framework opens the door for tailoring of thermal-barrier, thermoelectric, and electro-optical properties of materials and devices through the purposeful design of homogeneous or inhomogeneous strains. |
| first_indexed | 2025-02-19T03:38:05Z |
| format | Journal Article |
| id | ntu-10356/179984 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2025-02-19T03:38:05Z |
| publishDate | 2024 |
| record_format | dspace |
| spelling | ntu-10356/1799842024-09-09T15:32:08Z Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity Shi, Zhe Tsymbalov, Evgenii Shi, Wencong Barr, Ariel Li, Qingjie Li, Jiangxu Chen, Xing-Qiu Dao, Ming Suresh, Subra Li, Ju School of Biological Sciences Engineering Elastic strain engineering Phonon stability boundary Recent studies have reported the experimental discovery that nanoscale specimens of even a natural material, such as diamond, can be deformed elastically to as much as 10% tensile elastic strain at room temperature without the onset of permanent damage or fracture. Computational work combining ab initio calculations and machine learning (ML) algorithms has further demonstrated that the bandgap of diamond can be altered significantly purely by reversible elastic straining. These findings open up unprecedented possibilities for designing materials and devices with extreme physical properties and performance characteristics for a variety of technological applications. However, a general scientific framework to guide the design of engineering materials through such elastic strain engineering (ESE) has not yet been developed. By combining first-principles calculations with ML, we present here a general approach to map out the entire phonon stability boundary in six-dimensional strain space, which can guide the ESE of a material without phase transitions. We focus on ESE of vibrational properties, including harmonic phonon dispersions, nonlinear phonon scattering, and thermal conductivity. While the framework presented here can be applied to any material, we show as an example demonstration that the room-temperature lattice thermal conductivity of diamond can be increased by more than 100% or reduced by more than 95% purely by ESE, without triggering phonon instabilities. Such a framework opens the door for tailoring of thermal-barrier, thermoelectric, and electro-optical properties of materials and devices through the purposeful design of homogeneous or inhomogeneous strains. Nanyang Technological University Published version Z.S. and Ju Li acknowledge the support from the Defense Threat Reduction Agency under Grant No. HDTRA1-20-2-0002. A.B. acknowledges the support from a NSF Graduate Research Fellowship under Grant No. DGE-174530. W.S. acknowledges the support from the postdoctoral fellowship from the School of Biological Sciences, Nanyang Technological University. M.D. acknowledges the support from NSF under Grant No. DMR-2004556. S.S. acknowledges the support from MIT through the Vannevar Bush Professorship and from Nanyang Technological University through the Distinguished University Professorship. 2024-09-09T02:30:22Z 2024-09-09T02:30:22Z 2024 Journal Article Shi, Z., Tsymbalov, E., Shi, W., Barr, A., Li, Q., Li, J., Chen, X., Dao, M., Suresh, S. & Li, J. (2024). Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity. Proceedings of the National Academy of Sciences (PNAS), 121(8), e2313840121-. https://dx.doi.org/10.1073/pnas.2313840121 0027-8424 https://hdl.handle.net/10356/179984 10.1073/pnas.2313840121 38354259 2-s2.0-85185240079 8 121 e2313840121 en Proceedings of the National Academy of Sciences (PNAS) © 2024 the Author(s). Published by PNAS. This open access article is distributed under Creative Commons Attribution-NonCommercial-NoDerivatives License 4.0 (CC BY-NC-ND). application/pdf |
| spellingShingle | Engineering Elastic strain engineering Phonon stability boundary Shi, Zhe Tsymbalov, Evgenii Shi, Wencong Barr, Ariel Li, Qingjie Li, Jiangxu Chen, Xing-Qiu Dao, Ming Suresh, Subra Li, Ju Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity |
| title | Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity |
| title_full | Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity |
| title_fullStr | Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity |
| title_full_unstemmed | Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity |
| title_short | Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity |
| title_sort | phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity |
| topic | Engineering Elastic strain engineering Phonon stability boundary |
| url | https://hdl.handle.net/10356/179984 |
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