Atomic-level insights into the initial oxidation mechanism of high-entropy diborides by first-principles calculations

作     者：Yiwen Liu Hulei Yu Hong Meng Yanhui Chu 

作者机构：School of Materials Science and EngineeringSouth China University of TechnologyGuangzhou510641China 

出 版 物：《Journal of Materiomics》 (无机材料学学报（英文）)

年 卷 期：2024年第10卷第2期

页      面：423-430页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：support from the National Key Research and Development Program of China(No.2021YFA0715801) the National Natural Science Foundation of China(Nos.52122204 and 51972116) Guangzhou Basic and Applied Basic Research Foundation(No.202201010632) 

主　　题：High-entropy diborides Oxidation First-principles calculations 

摘      要：Understanding the initial oxidation mechanism is critical for studying the oxidation resistance of high-entropy ***,related studies are ***,the initial oxidation mechanism of(Zr_(0.25)Ti_(0.25)Nb_(0.25)Ta_(0.25))B_(2)high-entropy diborides(HEB_(2)-1)is investigated by first-principles calculations at the atomic *** employing the two-region model method,the most stable surface of HEB_(2)-1 is determined to be(1120)*** dissociative adsorption process of the oxygen molecule on the HEB_(2)-1-(1120)surface is predicted to proceed spontaneously,where OeO bond breaks and each oxygen atom is chemisorbed on the most preferable hollow *** adsorption energy and the diffusion barrier of the oxygen atom on the(1120)surface of HEB_(2)-1 are in the vicinity of the average level of the cor-responding four individual *** addition,ab initio molecular dynamics simulations indicate a high initial oxidation resistance of HEB_(2)-1 at 1000 *** results are beneficial to further designing the high-entropy diborides with excellent oxidation resistance.