After ultrafast laser irradiation, a target enters a poorly explored regime where physics of a solid state overlaps with plasma physics and chemistry, creating an unusual synergy-a warm dense matter state (WDM). We study theoretically the WDM kinetics and chemistry in a number of group III-metal oxides with highly excited electronic system. We employ density functional theory to investigate a possibility of nonthermal transition of the materials into a superionic state under these conditions. Atomic and electronic properties of the materials are analyzed during the transitions to acquire insights into physical mechanisms guiding such transformations.
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http://dx.doi.org/10.1038/s41598-022-09681-0 | DOI Listing |
Phys Chem Chem Phys
January 2025
Guizhou Provincial Key Laboratory of Computing and Network Convergence, School of Information, Guizhou University of Finance and Economics, Guiyang, Guizhou 550025, P. R. China.
Developing superionic conductor (SIC) materials offers a promising pathway to achieving high ionic conductivity in solid-state electrolytes (SSEs). The LiGePS (LGPS) family has received significant attention due to its remarkable ionic conductivity among various SIC materials. molecular dynamics (AIMD) simulations have been extensively used to explore the diffusion behavior of Li ions in LiGePS.
View Article and Find Full Text PDFNature
January 2025
Beijing Key Laboratory for Theory and Technology of Advanced Battery Materials, School of Materials Science and Engineering, Peking University, Beijing, China.
With promises for high specific energy, high safety and low cost, the all-solid-state lithium-sulfur battery (ASSLSB) is ideal for next-generation energy storage. However, the poor rate performance and short cycle life caused by the sluggish solid-solid sulfur redox reaction (SSSRR) at the three-phase boundaries remain to be solved. Here we demonstrate a fast SSSRR enabled by lithium thioborophosphate iodide (LBPSI) glass-phase solid electrolytes (GSEs).
View Article and Find Full Text PDFProc Natl Acad Sci U S A
January 2025
Department of Physics, The Hong Kong University of Science and Technology, Hong Kong, China.
Dissolution of CO in water followed by the subsequent hydrolysis reactions is of great importance to the global carbon cycle, and carbon capture and storage. Despite numerous previous studies, the reactions are still not fully understood at the atomistic scale. Here, we combined ab initio molecular dynamics (AIMD) simulations with Markov state models to elucidate the reaction mechanisms and kinetics of CO in supercritical water both in the bulk and nanoconfined states.
View Article and Find Full Text PDFJ Colloid Interface Sci
December 2024
School of Materials Science and Engineering, State Key Lab of Silicon and Advanced, Semiconductor Materials, Zhejiang University, Hangzhou 310027, PR China. Electronic address:
NaMnTi(PO) is a promising sodium-ion cathode material due to its relatively high specific capacity, excellent thermodynamic stability and low cost. However, unfavorable electron conductivity and slow kinetics limit its practical application. Here, a strategy of hetero and multivalent anion substitution is proposed to achieve high-rate performance and good capacity retention.
View Article and Find Full Text PDFChem Mater
December 2024
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Solid polymer electrolytes have yet to achieve the desired ionic conductivity (>1 mS/cm) near room temperature required for many applications. This target implies the need to reduce the effective energy barriers for ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs.
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