{"title":"将 Pt3Zr 合金作为核反应堆中 Zr 基部件的抗氧化和抗氢气侵蚀保护层","authors":"","doi":"10.1016/j.commatsci.2024.113313","DOIUrl":null,"url":null,"abstract":"<div><p>The adsorption of intact and dissociated water molecules on the surfaces of the Pt<sub>3</sub>Zr alloy and pure Zr have been investigated by means of density functional theory simulations. In each case, a varying amount of water molecules was placed on the surface until saturation coverage was reached. For both surfaces, all the energy barriers for the partial and complete decomposition of water were calculated. The partial dissociation of H<sub>2</sub>O into OH and H, and the complete dissociation into O and two H atoms are significantly more difficult on Pt<sub>3</sub>Zr surfaces, as compared to pure Zr surfaces: the dissociative adsorption energies are smaller and the activation barriers for dissociation are larger in Pt<sub>3</sub>Zr. In addition, the recombination of H atoms into H<sub>2</sub> molecules and desorption of those molecules is easier on the Pt<sub>3</sub>Zr surfaces. The results suggest that the use of the Pt<sub>3</sub>Zr alloy as a protective coating in Zr-based metallic components used in nuclear reactors can indeed improve their performance, since the alloyed Pt<sub>3</sub>Zr layers are much more resistant towards oxidation and H attack than pure Zr in the presence of hot water vapor.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005342/pdfft?md5=9338ba8df78318449818be0a01ebc07d&pid=1-s2.0-S0927025624005342-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors\",\"authors\":\"\",\"doi\":\"10.1016/j.commatsci.2024.113313\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The adsorption of intact and dissociated water molecules on the surfaces of the Pt<sub>3</sub>Zr alloy and pure Zr have been investigated by means of density functional theory simulations. In each case, a varying amount of water molecules was placed on the surface until saturation coverage was reached. For both surfaces, all the energy barriers for the partial and complete decomposition of water were calculated. The partial dissociation of H<sub>2</sub>O into OH and H, and the complete dissociation into O and two H atoms are significantly more difficult on Pt<sub>3</sub>Zr surfaces, as compared to pure Zr surfaces: the dissociative adsorption energies are smaller and the activation barriers for dissociation are larger in Pt<sub>3</sub>Zr. In addition, the recombination of H atoms into H<sub>2</sub> molecules and desorption of those molecules is easier on the Pt<sub>3</sub>Zr surfaces. The results suggest that the use of the Pt<sub>3</sub>Zr alloy as a protective coating in Zr-based metallic components used in nuclear reactors can indeed improve their performance, since the alloyed Pt<sub>3</sub>Zr layers are much more resistant towards oxidation and H attack than pure Zr in the presence of hot water vapor.</p></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-08-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0927025624005342/pdfft?md5=9338ba8df78318449818be0a01ebc07d&pid=1-s2.0-S0927025624005342-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025624005342\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005342","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors
The adsorption of intact and dissociated water molecules on the surfaces of the Pt3Zr alloy and pure Zr have been investigated by means of density functional theory simulations. In each case, a varying amount of water molecules was placed on the surface until saturation coverage was reached. For both surfaces, all the energy barriers for the partial and complete decomposition of water were calculated. The partial dissociation of H2O into OH and H, and the complete dissociation into O and two H atoms are significantly more difficult on Pt3Zr surfaces, as compared to pure Zr surfaces: the dissociative adsorption energies are smaller and the activation barriers for dissociation are larger in Pt3Zr. In addition, the recombination of H atoms into H2 molecules and desorption of those molecules is easier on the Pt3Zr surfaces. The results suggest that the use of the Pt3Zr alloy as a protective coating in Zr-based metallic components used in nuclear reactors can indeed improve their performance, since the alloyed Pt3Zr layers are much more resistant towards oxidation and H attack than pure Zr in the presence of hot water vapor.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.