{"title":"Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125","authors":"","doi":"10.1016/j.commatsci.2024.113368","DOIUrl":null,"url":null,"abstract":"<div><p>Neural network potential based molecular dynamics (MD) simulations on the excellent H conductor LaH<sub>2.75</sub>O<sub>0.125</sub> show that O starts diffusing above a critical temperature of <em>T</em><sub>c</sub> ∼ 550 K, according to the variance of atom positions regardless of the time step. The original diffusion process at temperatures below <em>T</em><sub>c</sub> has an activation barrier of 0.25 eV. Use of MD simulations with various O and La mass revealed, at above <em>T</em><sub>c</sub>, the coexistence of the 0.25 eV process and an additional diffusion process with an activation barrier of 0.20 eV. The O and La have strongly anharmonic characters.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005895","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Neural network potential based molecular dynamics (MD) simulations on the excellent H conductor LaH2.75O0.125 show that O starts diffusing above a critical temperature of Tc ∼ 550 K, according to the variance of atom positions regardless of the time step. The original diffusion process at temperatures below Tc has an activation barrier of 0.25 eV. Use of MD simulations with various O and La mass revealed, at above Tc, the coexistence of the 0.25 eV process and an additional diffusion process with an activation barrier of 0.20 eV. The O and La have strongly anharmonic characters.
基于神经网络势能的分子动力学（MD）模拟显示，无论时间步长如何，O 在临界温度 Tc ∼ 550 K 以上开始扩散。温度低于 Tc 时的原始扩散过程的激活势垒为 0.25 eV。利用不同 O 和 La 质量的 MD 模拟发现，在温度高于 Tc 时，0.25 eV 过程与活化势垒为 0.20 eV 的附加扩散过程共存。O 和 La 具有强烈的非谐波特性。
期刊介绍：
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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