{"title":"基于第一性原理计算对商品纯镁中Ca元素细化晶粒结构的新认识","authors":"G. Peng, Y. Gu, G. Song, Y. Wang, Songyi Chen","doi":"10.1080/13640461.2020.1861856","DOIUrl":null,"url":null,"abstract":"ABSTRACT The first-principle calculation was used to understand new insight of Ca element refining grain structure in commercial purity Mg. Negative adsorption energy, strong ionic bond and negative shift of partial density of states verify that Ca element is readily adsorbed on the surface of MgO. Combined with analysis of interfacial bonding between Mg2Ca and α-Mg, new insight of Mg2Ca layer formed via Ca adsorption efficiently nucleating α-Mg was proposed. Adsorption of other alkaline earth elements (Be, Sr or Ba) and the crystallographic feature of Be, Mg17Sr2 and Mg17Ba2 along with the experimental results further consolidate new insight of Ca element refining grain structure in commercial purity Mg.","PeriodicalId":13939,"journal":{"name":"International Journal of Cast Metals Research","volume":"34 1","pages":"6 - 13"},"PeriodicalIF":1.3000,"publicationDate":"2020-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/13640461.2020.1861856","citationCount":"1","resultStr":"{\"title\":\"New insight of Ca element refining grain structure in commercial purity Mg based on the first-principle calculation\",\"authors\":\"G. Peng, Y. Gu, G. Song, Y. Wang, Songyi Chen\",\"doi\":\"10.1080/13640461.2020.1861856\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"ABSTRACT The first-principle calculation was used to understand new insight of Ca element refining grain structure in commercial purity Mg. Negative adsorption energy, strong ionic bond and negative shift of partial density of states verify that Ca element is readily adsorbed on the surface of MgO. Combined with analysis of interfacial bonding between Mg2Ca and α-Mg, new insight of Mg2Ca layer formed via Ca adsorption efficiently nucleating α-Mg was proposed. Adsorption of other alkaline earth elements (Be, Sr or Ba) and the crystallographic feature of Be, Mg17Sr2 and Mg17Ba2 along with the experimental results further consolidate new insight of Ca element refining grain structure in commercial purity Mg.\",\"PeriodicalId\":13939,\"journal\":{\"name\":\"International Journal of Cast Metals Research\",\"volume\":\"34 1\",\"pages\":\"6 - 13\"},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2020-12-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1080/13640461.2020.1861856\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Cast Metals Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1080/13640461.2020.1861856\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"METALLURGY & METALLURGICAL ENGINEERING\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Cast Metals Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1080/13640461.2020.1861856","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"METALLURGY & METALLURGICAL ENGINEERING","Score":null,"Total":0}
New insight of Ca element refining grain structure in commercial purity Mg based on the first-principle calculation
ABSTRACT The first-principle calculation was used to understand new insight of Ca element refining grain structure in commercial purity Mg. Negative adsorption energy, strong ionic bond and negative shift of partial density of states verify that Ca element is readily adsorbed on the surface of MgO. Combined with analysis of interfacial bonding between Mg2Ca and α-Mg, new insight of Mg2Ca layer formed via Ca adsorption efficiently nucleating α-Mg was proposed. Adsorption of other alkaline earth elements (Be, Sr or Ba) and the crystallographic feature of Be, Mg17Sr2 and Mg17Ba2 along with the experimental results further consolidate new insight of Ca element refining grain structure in commercial purity Mg.
期刊介绍：
The International Journal of Cast Metals Research is devoted to the dissemination of peer reviewed information on the science and engineering of cast metals, solidification and casting processes. Assured production of high integrity castings requires an integrated approach that optimises casting, mould and gating design; mould materials and binders; alloy composition and microstructure; metal melting, modification and handling; dimensional control; and finishing and post-treatment of the casting. The Journal reports advances in both the fundamental science and materials and production engineering contributing to the successful manufacture of fit for purpose castings.
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