Probing the effects of hydrogen on the materials used for large-scale transport of hydrogen through multi-scale simulations
Probing the effects of hydrogen on the materials used for large-scale transport of hydrogen through multi-scale simulations
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DOI：
10.1016/j.rser.2023.113353
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发表时间：
2023-08
影响因子：
15.9
通讯作者：
Guang Cheng;Xiaoli Wang;Kaiyuan Chen;Yang Zhang;T. A. Venkatesh;Xiaolin Wang;Zunzhao Li;Jing Yan
中科院分区：
文献类型：
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作者：
Guang Cheng;Xiaoli Wang;Kaiyuan Chen;Yang Zhang;T. A. Venkatesh;Xiaolin Wang;Zunzhao Li;Jing Yan
氢经济的成功实现，关键取决于全面了解氢对氢基础设施材料的影响，以及开发具有长期可靠性的氢兼容材料。综述了近年来在理解金属材料氢脆机理方面所取得的进展。特别强调了在使用密度泛函理论(DFT)方法、分子动力学(MD)模拟和连续介质方法模拟跨多个长度尺度的氢效应方面所取得的挑战和突破。DFT方法是一种重要的方法，它为氢对材料的影响提供了有价值的见解，这些因素是由于微观结构特征等内在因素和温度和压力等外部因素造成的。使用包含更多元素(如硅、锰、铬、镍等)的新相互作用势函数对氢效应进行MD模拟。在具有内部缺陷(如空位)的模型中，受应变和温度的影响，MD模拟可以从机理研究工具转变为性能预测工具。连续能级模型有可能包含微观结构特征的影响，并预测材料的力学性能，如在氢环境下的变形和疲劳寿命。总体而言，开发多尺度计算工具以设计氢兼容材料和使用自下而上的方法预测金属材料在氢环境中的性能具有积极的前景。
The successful realization of a hydrogen economy is crucially dependent on a comprehensive understanding of the effects of hydrogen on the hydrogen infrastructure materials and the development of hydrogen compatible materials with long term reliability. Progress made in recent times in understanding the fundamentals of hydrogen embrittlement mechanisms in metallic materials has been reviewed. Particular emphasis has been made on highlighting the challenges and breakthroughs made in the simulation of hydrogen effects across multiple length-scales using the density functional theory (DFT) method, molecular dynamics (MD) simulations and continuum approaches. The DFT approach is an important approach that provides valuable insights on the effects of hydrogen on a material due to intrinsic factors such as microstructural features and extrinsic factors such as temperature and pressure. MD simulations of hydrogen effects with new interaction potential functions that include more elements (such as Si, Mn, Cr, Ni, etc.) in models with internal defects (such as vacancies) and subjected to strain and temperature, could transform MD simulations from a mechanism studying tool to a property prediction tool. The continuum levels models have the potential to incorporate the effects of microstructural features and predict the mechanical performance of materials, such as deformation and fatigue life under hydrogen environments. Overall, there is positive outlook for developing multi-scale computational tools for designing hydrogen compatible materials and for predicting the performance of metallic materials in hydrogen environments using a bottom-up approach.