Novel meta-phase arising from large atomic size mismatch

Kunpeng Zhao; Chenxi Zhu; Wujie Qiu; Shiqi Yang; Hong Su; Pengfei Qiu; Ying He; Mengjia Guan; Tian Ran Wei; Jie Ma; Jue Liu; Guanhaojie Zheng; Fangfang Xu; Xun Shi; Jian He; Lidong Chen

doi:10.1016/j.matt.2021.12.003

Novel meta-phase arising from large atomic size mismatch

Kunpeng Zhao, Chenxi Zhu, Wujie Qiu, Shiqi Yang, Hong Su, Pengfei Qiu, Ying He, Mengjia Guan, Tian Ran Wei, Jie Ma, Jue Liu, Guanhaojie Zheng, Fangfang Xu, Xun Shi, Jian He, Lidong Chen

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Abstract

Discovery and regulation of new phases of matter drive science and technology forward. Here, we report unique meta-phase Cu₂(S,Te), Ag₂(S,Te), and Mg₂(Si,Sn) over a wide composition range. In the formation of meta-phase, the large diffusion coefficient mismatch counterbalances the large atomic size and electronegativity mismatches, thereby escaping phase separation and creating stable single-phased exquisite atomic structures beyond the classic Hume-Rothery (H-R) rule. Featured by the highly tunable contrasting degree of order/disorder of the sublattice, the meta-phase showcases electron localization/delocalization in Cu₂(S,Te), a rare co-existence of mechanical plasticity and amorphous characteristics in Ag₂(S,Te), along with inherently low lattice thermal conductivity and high thermoelectric performance in all three compounds. We envisage that the concept of meta-phase will usher in more innovations in materials research and technical applications.

Original language	English
Pages (from-to)	605-615
Number of pages	11
Journal	Matter
Volume	5
Issue number	2
DOIs	https://doi.org/10.1016/j.matt.2021.12.003
State	Published - Feb 2 2022

Funding

This work was supported by the National Key Research and Development Program of China (2018YFB0703600), the Shanghai Pilot Program for Basic Research-Chinese Academy of Science, Shanghai Branch (JCYJ-SHFY-2022-002), and the National Natural Science Foundation of China (NSFC) under the nos. 91963208, 52072388, 51625205, 51672296, and 51902199. Research conducted at the NOMAD beamline at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Sciences, US Department of Energy. J.H. acknowledges the support of NSF DMR 1307740. J.M. acknowledges the National Natural Science Foundation of China with grant no. 11774223 and support from a Shanghai talent program. We acknowledge the beamline BL14B1 of Shanghai Synchrotron Radiation Facility (SSRF) for providing the beam time. The authors thank Prof. Wenqing Zhang of Southern University of Science and Technology and Prof. Longqing Chen of the Pennsylvania State University for helpful discussions and Dr. Don Liebenberg and Mr. Allen Benton for proofreading the manuscript. K.Z. X.S. F.X. and L.C. conceived the original concept of meta-phase. K.Z. M.G. S.Y. and Y.H. synthesized the samples. K.Z. T.-R.W. and P.Q. carried out the electrical and thermal transport property measurements. C.Z. H.S. and F.X. performed the transmission electron microscopy experiments. J.M. and J.L. carried out the neutron scattering measurements and analyzed the data. G.Z. carried out the synchrotron radiation measurements. W.Q. performed the density functional calculations. K.Z. X.S. F.X. L.C. and J.H. analyzed the data and wrote and edited the manuscript. All authors discussed the results, read the paper, and commented on the text. The authors declare no competing financial interests. This work was supported by the National Key Research and Development Program of China ( 2018YFB0703600 ), the Shanghai Pilot Program for Basic Research-Chinese Academy of Science, Shanghai Branch (JCYJ-SHFY-2022-002), and the National Natural Science Foundation of China (NSFC) under the nos. 91963208 , 52072388 , 51625205 , 51672296 , and 51902199 . Research conducted at the NOMAD beamline at ORNL’s Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Sciences, US Department of Energy . J.H. acknowledges the support of NSF DMR 1307740. J.M. acknowledges the National Natural Science Foundation of China with grant no. 11774223 and support from a Shanghai talent program . We acknowledge the beamline BL14B1 of Shanghai Synchrotron Radiation Facility (SSRF) for providing the beam time. The authors thank Prof. Wenqing Zhang of Southern University of Science and Technology and Prof. Longqing Chen of the Pennsylvania State University for helpful discussions and Dr. Don Liebenberg and Mr. Allen Benton for proofreading the manuscript.

Funders	Funder number
Office of Basic Sciences
Scientific User Facilities Division
Shanghai Pilot Program for Basic Research-Chinese Academy of Science, Shanghai Branch	JCYJ-SHFY-2022-002
National Science Foundation	11774223, DMR 1307740
U.S. Department of Energy
Salt Science Research Foundation
National Natural Science Foundation of China	51625205, 91963208, 52072388, 51672296, 51902199
National Key Research and Development Program of China	2018YFB0703600

Keywords

Hume-Rothery rule
MAP1: Discovery
atomic size mismatch
chemical quenching
crystal-amorphicity duality
disorder
localization
meta-phase
sublattice
thermoelectric

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title = "Novel meta-phase arising from large atomic size mismatch",

abstract = "Discovery and regulation of new phases of matter drive science and technology forward. Here, we report unique meta-phase Cu2(S,Te), Ag2(S,Te), and Mg2(Si,Sn) over a wide composition range. In the formation of meta-phase, the large diffusion coefficient mismatch counterbalances the large atomic size and electronegativity mismatches, thereby escaping phase separation and creating stable single-phased exquisite atomic structures beyond the classic Hume-Rothery (H-R) rule. Featured by the highly tunable contrasting degree of order/disorder of the sublattice, the meta-phase showcases electron localization/delocalization in Cu2(S,Te), a rare co-existence of mechanical plasticity and amorphous characteristics in Ag2(S,Te), along with inherently low lattice thermal conductivity and high thermoelectric performance in all three compounds. We envisage that the concept of meta-phase will usher in more innovations in materials research and technical applications.",

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AU - He, Ying

AU - Guan, Mengjia

AU - Wei, Tian Ran

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AU - Xu, Fangfang

AU - Shi, Xun

AU - He, Jian

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AB - Discovery and regulation of new phases of matter drive science and technology forward. Here, we report unique meta-phase Cu2(S,Te), Ag2(S,Te), and Mg2(Si,Sn) over a wide composition range. In the formation of meta-phase, the large diffusion coefficient mismatch counterbalances the large atomic size and electronegativity mismatches, thereby escaping phase separation and creating stable single-phased exquisite atomic structures beyond the classic Hume-Rothery (H-R) rule. Featured by the highly tunable contrasting degree of order/disorder of the sublattice, the meta-phase showcases electron localization/delocalization in Cu2(S,Te), a rare co-existence of mechanical plasticity and amorphous characteristics in Ag2(S,Te), along with inherently low lattice thermal conductivity and high thermoelectric performance in all three compounds. We envisage that the concept of meta-phase will usher in more innovations in materials research and technical applications.

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Novel meta-phase arising from large atomic size mismatch

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