Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-09-17 DOI:10.1016/j.commatsci.2024.113368

引用次数: 0

Abstract

Neural network potential based molecular dynamics (MD) simulations on the excellent H conductor LaH_2.75O_0.125 show that O starts diffusing above a critical temperature of T_c ∼ 550 K, according to the variance of atom positions regardless of the time step. The original diffusion process at temperatures below T_c has an activation barrier of 0.25 eV. Use of MD simulations with various O and La mass revealed, at above T_c, 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.

查看原文本刊更多论文

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

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.

文献相关原料

公司名称	产品信息	采购帮参考价格