袁江,周惦武,魏红伟,薛海华.金属合金化X（X=Sr、Zr、Sn、Ce）对RuAl抗氧化性能影响的计算研究[J].表面技术,2020,49(7):215-221.
YUAN Jiang,ZHOU Dian-wu,WEI Hong-wei,XUE Hai-hua.Calculation of the Effect of Metal Alloying X (X=Sr, Zr, Sn, Ce) on Anti-oxidation of RuAl[J].Surface Technology,2020,49(7):215-221 |
| 金属合金化X（X=Sr、Zr、Sn、Ce）对RuAl抗氧化性能影响的计算研究 |
| Calculation of the Effect of Metal Alloying X (X=Sr, Zr, Sn, Ce) on Anti-oxidation of RuAl |
| 投稿时间：2019-06-15 修订日期：2020-07-20 |
| DOI：10.16490/j.cnki.issn.1001-3660.2020.07.027 |
| 中文关键词: RuAl 第一原理 抗氧化性能 稳定性 氧化能 |
| 英文关键词:RuAl first principle oxidation properties stability internal oxidation |
| 基金项目:国家自然科学基金资助项目（51674112）；湖南省自然科学基金资助项目（2017JJ5050） |
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| Author | Institution |
| YUAN Jiang | 1.State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China; 2.Zhangjiajie Institute of Aeronautical Engineering, Zhangjiajie 427000, China |
| ZHOU Dian-wu | 1.State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China |
| WEI Hong-wei | 1.State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China; 2.Zhangjiajie Institute of Aeronautical Engineering, Zhangjiajie 427000, China |
| XUE Hai-hua | 2.Zhangjiajie Institute of Aeronautical Engineering, Zhangjiajie 427000, China |
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| 中文摘要: |
| 目的 研究RuAl的金属合金化及其氧化物Al2O3和RuO2两相组的氧化关系，揭示其抗氧化性能机理。方法 采用密度泛函理论的第一性原理，建立RuAl掺杂金属原子X及其间隙添加O原子的RuAl-X-O晶胞模型与其氧化产物Al2O3和RuO2的晶胞模型。结果 计算的Al2O3和RuO2氧化能结果显示，Al2O3的氧化能（-11.43 eV/O2）比RuO2的氧化能（-2.28 eV/O2）小，RuO2的氧化能值与0值较为接近，在高温下结构稳定性较差，比较容易发生分解，RuAl的抗氧化能力主要依靠氧化产物Al2O3来进行。金属X合金化后，RuAl的氧化产物Al2O3和RuO2的氧化能都增加，氧化能差值（eV/O2）从大到小依次为Zr(0.29)>Ce(0.28)> Sn(0.22)>Sr(-0.49)，其中，金属Zr合金化对提高RuAl抗氧化能力的效果最好。计算的氧间隙形成能和电荷密集数等结果显示，金属X原子对RuAl的合金化降低了RuAl中的O固溶度，从而导致RuAl中内氧化速度降低。结论 金属X原子对RuAl的合金化，阻碍RuAl表面的O向其内部扩散，障碍“内氧化”的生成条件，在RuAl表层界面的横向方向上容易形成连续、致密的Al2O3氧化层，提高RuAl的抗氧化性能。 |
| 英文摘要: |
| The work aims to study the metal alloying of RuAl and the oxidation relation between Al2O3 and RuO2 to reveal the anti-oxidation mechanism. Based on the first principle of density functional theory, the RuAl-X-O cell model of RuAl doped metal atom X and its interstitial O atom and the cell model of its oxidation products Al2O3-X and RuO2-X were established. The calculated oxidation energy of Al2O3 and RuO2 showed that oxidation energy of Al2O3 (-11.43 eV/O2) was smaller than that of RuO2 (-2.28 eV/O2) and the oxidation energy of RuO2 was close to 0. Under high temperature conditions, the structure had poor stability and was easy to decompose and the anti-oxidation of RuAl was mainly dependent on Al2O3. After metal X alloying, the oxidation energy of Al2O3-X and RuO2-X increased, and the difference of oxidation energy (eV/O2) from large to small was Zr(0.29)>Ce(0.28)>Sn(0.22)>Sr(-0.49), among which the effect of metal Zr alloying to improve the anti-oxidation of RuAl was the best. The calculated oxygen gap formation energy and charge density showed that the alloying of RuAl by metal X atom decreased the solid solubility of O in RuAl and the rate of internal oxidation in RuAl. The alloying of RuAl by metal X atoms hinders the diffusion of O on the surface of RuAl to its interior and the formation conditions of "internal oxidation". It is easy to form continuous and dense Al2O3 oxide layer in the transverse direction of RuAl surface interface to improve the oxidation resistance. |
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