MSGID: 1:317/3 646d92eb   
   PID: hpt/lnx 1.9.0-cur 2019-01-08   
   TID: hpt/lnx 1.9.0-cur 2019-01-08   
    Flexing crystalline structures provide path to a solid energy future   
    Machine learning approach opens insights into an entire class of   
   materials being pursued for solid-state batteries    
      
     Date:   
         May 23, 2023   
     Source:   
         Duke University   
     Summary:   
         Researchers have uncovered the atomic mechanisms that make a   
         class of compounds called argyrodites attractive candidates for   
         both solid-state battery electrolytes and thermoelectric energy   
         converters. The discoveries -- and the machine learning approach   
         used to make them - - could help usher in a new era of energy   
         storage for applications such as household battery walls and   
         fast-charging electric vehicles.   
      
      
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   FULL STORY   
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   A team of researchers at Duke University and their collaborators   
   have uncovered the atomic mechanisms that make a class of compounds   
   called argyrodites attractive candidates for both solid-state battery   
   electrolytes and thermoelectric energy converters.   
      
   The discoveries -- and the machine learning approach used to make them --   
   could help usher in a new era of energy storage for applications such   
   as household battery walls and fast-charging electric vehicles.   
      
   The results appeared online May 18 in the journal Nature Materials.   
      
   "This is a puzzle that has not been cracked before because of how big and   
   complex each building block of the material is," said Olivier Delaire,   
   associate professor of mechanical engineering and materials science   
   at Duke.   
      
   "We've teased out the mechanisms at the atomic level that are causing   
   this entire class of materials to be a hot topic in the field of   
   solid-state battery innovation."  As the world moves toward a future   
   built on renewable energy, researchers must develop new technologies for   
   storing and distributing energy to homes and electric vehicles. While   
   the standard bearer to this point has been the lithium-ion battery   
   containing liquid electrolytes, it is far from an ideal solution given   
   its relatively low efficiency and the liquid electrolyte's affinity for   
   occasionally catching fire and exploding.   
      
   These limitations stem primarily from the chemically reactive liquid   
   electrolytes inside Li-ion batteries that allow lithium ions to move   
   relatively unencumbered between electrodes. While great for moving   
   electric charges, the liquid component makes them sensitive to high   
   temperatures that can cause degradation and, eventually, a runaway   
   thermal catastrophe.   
      
   Many public and private research labs are spending a lot of time and   
   money to develop alternative solid-state batteries out of a variety of   
   materials. If engineered correctly, this approach offers a much safer   
   and more stable device with a higher energy density -- at least in theory.   
      
   While nobody has yet discovered a commercially viable approach to   
   solid-state batteries, one of the leading contenders relies on a   
   class of compounds called argyrodites, named after a silver containing   
   mineral. These compounds are built from specific, stable crystalline   
   frameworks made of two elements with a third free to move about the   
   chemical structure. While some recipes such as silver, germanium and   
   sulfur are naturally occurring, the general framework is flexible enough   
   for researchers to create a wide array of combinations.   
      
   "Every electric vehicle manufacturer is trying to move to new solid-state   
   battery designs, but none of them are disclosing which compositions   
   they're betting on," Delaire said. "Winning that race would be a game   
   changer because cars could charge faster, last longer and be safer all   
   at once."  In the new paper, Delaire and his colleagues look at one   
   promising candidate made of silver, tin and selenium (Ag8SnSe6). Using   
   a combination of neutrons and x-rays, the researchers bounced these   
   extremely fast-moving particles off atoms within samples of Ag8SnSe6to   
   reveal its molecular behavior in real-time.   
      
   Team member Mayanak Gupta, a former postdoc in Delaire's lab who is now a   
   researcher at the Bhabha Atomic Research Center in India, also developed   
   a machine learning approach to make sense of the data and created a   
   computational model to match the observations using first-principles   
   quantum mechanical simulations.   
      
   The results showed that while the tin and selenium atoms created a   
   relatively stable scaffolding, it was far from static. The crystalline   
   structure constantly flexes to create windows and channels for the   
   charged silver ions to move freely through the material. The system,   
   Delaire said, is like the tin and selenium lattices remain solid while   
   the silver is in an almost liquid-like state.   
      
   "It's sort of like the silver atoms are marbles rattling around about   
   the bottom of a very shallow well, moving about like the crystalline   
   scaffold isn't solid," Delaire said. "That duality of a material living   
   between both a liquid and solid state is what I found most surprising."   
   The results and, perhaps more importantly, the approach combining   
   advanced experimental spectroscopy with machine learning, should help   
   researchers make faster progress toward replacing lithium-ion batteries   
   in many crucial applications. According to Delaire, this study is just   
   one of a suite of projects aimed at a variety of promising argyrodite   
   compounds comprising different recipes. One combination that replaces   
   the silver with lithium is of particular interest to the group, given   
   its potential for EV batteries.   
      
   "Many of these materials offer very fast conduction for batteries while   
   being good heat insulators for thermoelectric converters, so we're   
   systematically looking at the entire family of compounds," Delaire   
   said. "This study serves to benchmark our machine learning approach   
   that has enabled tremendous advances in our ability to simulate these   
   materials in only a couple of years. I believe this will allow us to   
   quickly simulate new compounds virtually to find the best recipes these   
   compounds have to offer."  This work was supported by the Guangdong Basic   
   and Applied Basic Research Foundation (2021B1515140014), the National   
   Natural Science Foundation of China (52101236, U1732154, T2125008,   
   52272006), the Institute of High Energy Physics, Chinese Academy of   
   Science (E15154U110), the Open project of Key Laboratory of Artificial   
   Structures and Quantum Control (2021-05), the U.S. National Science   
   Foundation (DMR-2119273), the "Shuguang Program" from the Shanghai   
   Education Development Foundation and Shanghai Municipal Education   
   Commission, the Australia Research Council (DP210101436).   
      
       * RELATED_TOPICS   
             o Matter_&_Energy   
                   # Batteries # Physics # Spintronics # Materials_Science   
                   # Energy_and_Resources # Civil_Engineering #   
                   Engineering_and_Construction # Energy_Technology   
       * RELATED_TERMS   
             o Battery_electric_vehicle o Fuel_cell o Energy o Wind_turbine   
             o Electron o Capacitor o Radiant_energy o Potential_energy   
      
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   Story Source: Materials provided by Duke_University. Original written   
   by Ken Kingery. Note: Content may be edited for style and length.   
      
      
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   Journal Reference:   
      1. Qingyong Ren, Mayanak K. Gupta, Min Jin, Jingxuan Ding, Jiangtao Wu,   
         Zhiwei Chen, Siqi Lin, Oscar Fabelo, Jose Alberto   
         Rodri'guez-Velamaza'n, Maiko Kofu, Kenji Nakajima, Marcell   
         Wolf, Fengfeng Zhu, Jianli Wang, Zhenxiang Cheng, Guohua Wang,   
         Xin Tong, Yanzhong Pei, Olivier Delaire, Jie Ma. Extreme phonon   
         anharmonicity underpins superionic diffusion and ultralow thermal   
         conductivity in argyrodite Ag8SnSe6. Nature Materials, 2023; DOI:   
         10.1038/s41563-023-01560-x   
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   Link to news story:   
   https://www.sciencedaily.com/releases/2023/05/230523123807.htm   
      
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