New insight of Ca element refining grain structure in commercial purity Mg based on the first-principle calculation

IF 1.3 4区材料科学 Q3 METALLURGY & METALLURGICAL ENGINEERING

International Journal of Cast Metals Research Pub Date : 2020-12-16 DOI:10.1080/13640461.2020.1861856

G. Peng, Y. Gu, G. Song, Y. Wang, Songyi Chen

引用次数: 1

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.

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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

摘要利用第一性原理计算，对工业纯Mg中Ca元素细化晶粒结构的新见解进行了理解。负吸附能、强离子键和部分态密度的负移证实了Ca元素容易吸附在MgO表面。结合对Mg2Ca与α-Mg界面结合的分析，提出了通过Ca吸附形成Mg2Ca层使α-Mg有效成核的新见解。其他碱土元素（Be、Sr或Ba）的吸附以及Be、Mg17Sr2和Mg17Ba2的晶体学特征以及实验结果进一步巩固了Ca元素在商业纯Mg中细化晶粒结构的新见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Cast Metals Research 工程技术-冶金工程

CiteScore

2.70

自引率

7.10%

发文量

审稿时长

7.5 months

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.