The fcc superionic phase of ice is a key component of the warm dense water phase diagram. While a few x-ray diffraction studies, under dynamic and static compressions, have reported the stability of the fcc structure, the transition to the superionic state has not been investigated in detail. Here, a remarkable thermal volume expansion is disclosed, which is interpreted as being directly related to the superionic transition. This could be achieved by implementing a heating capsule geometry within the laser-heated diamond anvil cell. Fcc ice is recovered metastable at ambient temperature, allowing us to observe that superionicity in the fcc phase emerges at a slightly lower temperature than for the bcc-fcc structural transition. The crossover in volume thermal expansion at the superionic transition agrees with recent ab initio calculations; however, its magnitude is larger than predicted.
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http://dx.doi.org/10.1103/PhysRevLett.134.076102 | DOI Listing |
Phys Rev Lett
February 2025
CEA DAM DIF, F-91297 Arpajon, France.
The fcc superionic phase of ice is a key component of the warm dense water phase diagram. While a few x-ray diffraction studies, under dynamic and static compressions, have reported the stability of the fcc structure, the transition to the superionic state has not been investigated in detail. Here, a remarkable thermal volume expansion is disclosed, which is interpreted as being directly related to the superionic transition.
View Article and Find Full Text PDFSci Rep
March 2025
CEA.DES.IRESNE.DEC, Cadarache F 13108, St Paul Lez Durance, France.
In addition to being the most used nuclear fuel, uranium dioxide is a superionic conductor like some battery materials, for which molecular dynamic calculations evidenced string-like collective motion that exists in glass forming materials. Its simple crystalline structure and the development of up to date dedicated modeling makes UO a prototypical material for the study of anharmonic dynamic that lies underneath its specific properties. In this paper, the analysis of two specific phonons modes by empirical potential calculation led us to the identification of UO high temperature phase transition as Fm-3m to Pa-3 first order transition.
View Article and Find Full Text PDFACS Nano
March 2025
Henan Key Laboratory of High Efficiency Energy Conversion Science and Technology, Henan International Joint Laboratory of New Energy Materials and Devices, School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China.
As a natrium superionic conductor, NASICON-type NaMnTi(PO) (NMTP) has garnered increasing attention for large-scale sodium-ion batteries due to its high stability and power densities. Nevertheless, it still suffers from an inferior rate capability and poor cycling longevity, arising from sluggish intrinsic kinetics and severe structural degradation. Herein, vanadium (V) is used as a dopant for equal substitution of manganese (Mn) and titanium (Ti) in NMTP to alleviate voltage hysteresis and enhance the cycling performance.
View Article and Find Full Text PDFInorg Chem
February 2025
School of Physics and Electronic Information, Yantai University, Yantai 264005, China.
Materials that effectively facilitate the transport of ionic and electronic charges are crucial for advancing technological innovations in next-generation energy storage devices. This work proposed a new class of high-performance mixed ionic-electronic conductors (MIECs) in graphite intercalation compounds with the composition XC (X = {Ca, Sr, and Ba}) using molecular dynamics based on machine learning force fields combined with first-principles calculations. The calculated mean squared displacement and radial distribution functions indicate that CaC, SrC, and BaC transition to the superionic state at temperatures of 1500, 1800, and 2100 K, respectively.
View Article and Find Full Text PDFACS Appl Mater Interfaces
February 2025
College of Materials Science and Engineering, Shandong University of Science and Technology, Qingdao 266590, China.
High-entropy doping has been demonstrated to be an effective method for enhancing the electrochemical performance of NASICON cathode materials, yet the underlying mechanisms remain unclear. In this study, we employ V-based sodium superionic conductor (NASICON) cathode materials as a model system to investigate the impact of various substituting elements (Al, Cr, Fe, Ga, and In) on the local structure of the material. This strategy is proven to effectively suppress V-ion migration and, as a consequence, enhance the reversibility of multielectron reactions.
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