Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity

doi:10.1073/pnas.2313840121

IMR OpenIR

	Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity
	Shi, Zhe 1; Tsymbalov, Evgenii 2; Shi, Wencong 2; Barr, Ariel 1; Li, Qingjie 1; Li, Jiangxu 3; Chen, Xing-Qiu 3; Dao, Ming 2,4; Suresh, Subra 4,5; Li, Ju 1,4
通讯作者	Suresh, Subra(ssuresh@mit.edu) ; Li, Ju(liju@mit.edu)
	2024-02-20
发表期刊	PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
ISSN	0027-8424
卷号	121 期号:8 页码:9
摘要	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 dam-age 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 con-ductivity. 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.
关键词	phonon stability boundary thermal conductivity elastic strain engineering machine learning first- principles simulation
资助者	Defense Threat Reduction Agency ; NSF ; School of Biological Sciences, Nanyang Technological University ; MIT ; Nanyang Technological University
DOI	10.1073/pnas.2313840121
收录类别	SCI
语种	英语
资助项目	Defense Threat Reduction Agency ; NSF ; School of Biological Sciences, Nanyang Technological University ; MIT ; Nanyang Technological University ; [HDTRA1-20-2-0002] ; [DGE-174530] ; [DMR-2004556]
WOS研究方向	Science & Technology - Other Topics
WOS类目	Multidisciplinary Sciences
WOS记录号	WOS:001209197200011
出版者	NATL ACAD SCIENCES
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/185646
专题	中国科学院金属研究所
通讯作者	Suresh, Subra; Li, Ju
作者单位	1.MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA 2.Nanyang Technol Univ, Sch Biol Sci, Singapore 639798, Singapore 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 4.MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA 5.Nanyang Technol Univ, Singapore 639798, Singapore
推荐引用方式 GB/T 7714	Shi, Zhe,Tsymbalov, Evgenii,Shi, Wencong,et al. Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2024,121(8):9.
APA	Shi, Zhe.,Tsymbalov, Evgenii.,Shi, Wencong.,Barr, Ariel.,Li, Qingjie.,...&Li, Ju.(2024).Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,121(8),9.
MLA	Shi, Zhe,et al."Phonon stability boundary and deep elastic strain engineering of lattice thermal conductivity".PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 121.8(2024):9.