Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL npj Computational Materials Pub Date : 2024-10-24 DOI:10.1038/s41524-024-01424-1
Ebert Alvares, Kai Sellschopp, Bo Wang, ShinYoung Kang, Thomas Klassen, Brandon C. Wood, Tae Wook Heo, Paul Jerabek, Claudio Pistidda
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Abstract

The quantification of interphase properties between metals and their corresponding hydrides is crucial for modeling the thermodynamics and kinetics of the hydrogenation processes in solid-state hydrogen storage materials. In particular, interphase boundary energies assume a pivotal role in determining the kinetics of nucleation, growth, and coarsening of hydrides, alongside accompanying morphological evolution during hydrogenation. The total interphase energy arises from both chemical bonding and mechanical strains in these solid-state systems. Since these contributions are usually coupled, it is challenging to distinguish via conventional computational approaches. Here, a comprehensive atomistic modeling methodology is developed to decouple chemical and mechanical energy contributions using first-principles calculations, of which feasibility is demonstrated by quantifying chemical and elastic strain energies of key interfaces within the FeTi metal-hydride system. Derived materials parameters are then employed for mesoscopic micromechanical analysis, predicting crystallographic orientations in line with experimental observations. The multiscale approach outlined verifies the importance of the chemo-mechanical interplay in the morphological evolution of growing hydride phases, and can be generalized to investigate other systems. In addition, it can streamline the design of atomistic models for the quantitative evaluation of interphase properties between dissimilar phases and allow for efficient predictions of their preferred phase boundary orientations.

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金属氢化物相间的多尺度建模--解耦化学机械能的量化
金属及其相应氢化物之间相间特性的量化对于固态储氢材料氢化过程的热力学和动力学建模至关重要。特别是,相间边界能量在决定氢化物的成核、生长和粗化动力学以及氢化过程中伴随的形态演变方面起着关键作用。相间总能量来自这些固态体系中的化学键和机械应变。由于这些贡献通常是耦合的,因此通过传统的计算方法来区分它们是很有挑战性的。本文开发了一种全面的原子建模方法,利用第一原理计算将化学能和机械能的贡献解耦,并通过量化铁钛金属氢化物体系中关键界面的化学能和弹性应变能,证明了这种方法的可行性。然后将推导出的材料参数用于介观微观力学分析,根据实验观察结果预测晶体学取向。所概述的多尺度方法验证了化学-机械相互作用在氢化物生长相形态演变中的重要性,并可推广用于研究其他体系。此外,它还能简化原子模型的设计,从而对不同相之间的相间特性进行定量评估,并有效预测它们的首选相界取向。
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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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