Review of progress in calculation and simulation of high-temperature oxidation

Abstract

High-temperature oxidation can precipitate chemical and mechanical degradations in materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms behind high-temperature oxidation and enhancing the oxidation resistance of thermal structural materials are endeavors of significant technical and economic value. Addressing these challenges often involves dissecting phenomena that span a broad range of scales, from micro to macro, a task that can prove challenging and costly through in-situ experimental approaches alone. Advancements in computational techniques have revolutionized the study of high-temperature oxidation. Various calculation and simulation methodologies now offer the means to rapidly acquire data with cost efficiency, providing a powerful complement to traditional experimental research. This review concentrates on the evolution and utility of these computational approaches in the domain of high-temperature oxidation. It underscores the critical role of calculation and simulation in materials science, offering insights into mass transport, mechanical failure, chemical reactions, and other multi-scale phenomena associated with oxidation processes. In this context, detailed discussions are presented on computational analyses at both atomic and mesoscopic levels, elucidating their respective contributions to our understanding of high-temperature oxidation mechanisms. Furthermore, the review highlights the impact of high-throughput computing in streamlining research and development processes, facilitating a more expedited exploration of innovative solutions in materials science. Through these discussions, the review aims to illustrate the indispensable nature of computational methods in advancing our comprehension and management of high-temperature oxidation phenomena.