Mechanism of Zr poisoning Al-5Ti-B grain refiners based on the first-principles calculation

IF 1.3 4区材料科学 Q3 METALLURGY & METALLURGICAL ENGINEERING International Journal of Cast Metals Research Pub Date : 2021-03-04 DOI:10.1080/13640461.2021.1905329

G. Peng, Y. Gu, X. Fu, G. Song, S.Y. Chen

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Abstract

ABSTRACT First-principles calculation was carried out to investigate the mechanism of Zr poisoning Al-5Ti-B grain refiners via Ti (or Zr)-adsorbed TiB2 models. The results show that the most energetically favourable sites for both adsorptions of Zr and Ti are bridge- and hollow-sites. The calculated results show that (i) adsorption energy of Ti is slightly more negative than that of Zr; (ii) The adsorption distance of Ti with the interface is shorter than that of Zr; (iii) the number of electric charges acquisition of adsorbed Ti is about twice larger than that of Zr; and (iv) the mixed metallic/covalent bonding on the Ti adsorbed interface is stronger than that on the Zr adsorbed interface. All results exhibit Ti atom is stronger than Zr in the adsorption ability. When both Zr and Ti atom co-exist, the adsorption of Zr on TiB2 weakens the adsorption of Ti. Co-adsorption of Ti and Zr exhibits an atomically roughening interface of TiB2. First-principles calculation of Ti and Zr adsorption on TiB2 well explains the mechanism of Zr poisoning Al-5Ti-B grain refiners in thermodynamic in view of the co-adsorption of Zr and Ti deteriorating the nucleating potency of TiB2 for α-Al.

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基于第一性原理计算的Zr毒害Al-5Ti-B晶粒细化剂的机理

摘要:通过Ti(或Zr)吸附TiB2模型，采用第一性原理计算研究了Zr中毒Al-5Ti-B晶粒细化剂的机理。结果表明，最有利于吸附Zr和Ti的能量位置是桥位和空心位。计算结果表明:(1)Ti的吸附能略大于Zr的负吸附能;(ii) Ti与界面的吸附距离比Zr的吸附距离短;(iii)吸附Ti的电荷获得数约为Zr的2倍;(iv)吸附Ti界面上的混合金属/共价键比吸附Zr界面上的混合金属/共价键强。结果表明，Ti原子的吸附能力强于Zr原子。当Zr和Ti原子共存时，Zr在TiB2上的吸附减弱了对Ti的吸附。Ti和Zr的共吸附表现为TiB2的原子粗化界面。TiB2上Ti和Zr吸附的第一性原理计算很好地解释了Zr中毒Al-5Ti-B晶粒细化剂的热力学机制，因为Zr和Ti的共吸附使TiB2对α-Al的成核能力恶化。

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.