4C/Al復(fù)合材料是目前最理想的中子吸收材料,但工業(yè)上常用的液態(tài)攪拌法制備過程中存在著界面潤濕性差的問題。本文結(jié)合實(shí)驗(yàn)及第一性原理的方法,通過研究Al(111)/AlB2(0001)和Al(111)/TiB2(0001)界面的結(jié)構(gòu)來分析工業(yè)上添加過渡元素Ti對B4C/Al界面潤濕性的改善機(jī)制。通過計(jì)算發(fā)現(xiàn),Al(111)/TiB2(0001)界面相對Al(111)/AlB2(0001)界面具有更高的粘附功值,說明其界面結(jié)合更強(qiáng)。進(jìn)一步對比Ti摻雜二硼化物和AlB2的偏態(tài)密度結(jié)構(gòu),發(fā)現(xiàn)Ti摻雜體具有較低的反鍵態(tài),表明Ti-3d和B-2p軌道電子雜化后,在B、Ti原子間形成了較強(qiáng)的化學(xué)鍵,從而促進(jìn)了Al(111)/TiB2(0001)界面處的強(qiáng)結(jié)合作用,提高了Al(111)/TiB2(0001)界面粘附功,故而改善了B4C/Al界面的潤濕性。根據(jù)同樣的理論依據(jù),V摻雜體也具有較低的反鍵態(tài),V和B之間的強(qiáng)結(jié)合效果或許能夠改善B4C/Al界面的潤濕性,成為又一理想的溶體改性摻雜元素。"/>

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過渡元素改善B4C/Al材料界面潤濕性的機(jī)理研究
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清華大學(xué)材料學(xué)院,清華大學(xué)深圳研究生院,清華大學(xué)深圳研究生院,中國核電工程有限公司,清華大學(xué) 材料學(xué)院,新加坡科技設(shè)計(jì)大學(xué),清華大學(xué) 材料學(xué)院

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TB331

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國家自然科學(xué)基金項(xiàng)目（面上項(xiàng)目，重點(diǎn)項(xiàng)目，重大項(xiàng)目）


Improving Al wettability on B4C by transition metal doping: a combined DFT and experiment study
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School of Materials Science and Engineering,Tsinghua University,Advanced Materials Institute,Tsinghua University Graduate School,Advanced Materials Institute,Tsinghua University Graduate School,China Nuclear Power Engineering Co,Ltd.,School of Materials Science and Engineering,Tsinghua University,Singapore University of Technology and Design,School of Materials Science and Engineering,Tsinghua University

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    摘要:

    B4C/Al復(fù)合材料是目前最理想的中子吸收材料,但工業(yè)上常用的液態(tài)攪拌法制備過程中存在著界面潤濕性差的問題。本文結(jié)合實(shí)驗(yàn)及第一性原理的方法,通過研究Al(111)/AlB2(0001)和Al(111)/TiB2(0001)界面的結(jié)構(gòu)來分析工業(yè)上添加過渡元素Ti對B4C/Al界面潤濕性的改善機(jī)制。通過計(jì)算發(fā)現(xiàn),Al(111)/TiB2(0001)界面相對Al(111)/AlB2(0001)界面具有更高的粘附功值,說明其界面結(jié)合更強(qiáng)。進(jìn)一步對比Ti摻雜二硼化物和AlB2的偏態(tài)密度結(jié)構(gòu),發(fā)現(xiàn)Ti摻雜體具有較低的反鍵態(tài),表明Ti-3d和B-2p軌道電子雜化后,在B、Ti原子間形成了較強(qiáng)的化學(xué)鍵,從而促進(jìn)了Al(111)/TiB2(0001)界面處的強(qiáng)結(jié)合作用,提高了Al(111)/TiB2(0001)界面粘附功,故而改善了B4C/Al界面的潤濕性。根據(jù)同樣的理論依據(jù),V摻雜體也具有較低的反鍵態(tài),V和B之間的強(qiáng)結(jié)合效果或許能夠改善B4C/Al界面的潤濕性,成為又一理想的溶體改性摻雜元素。

    Abstract:

    B4C/Al MMC is one of the most potential neutron-shielding materials. The poor wettability of B4C/Al interface damages the mechanical properties. To understand the alloying (or doping) effects in improving the wettability of Al/B4C interfaces, we investigated the Al(111)/AlB2(0001) and Al(111)/TiB2(0001) interfacial structures via a combined approach of experiment and DFT calculations. We find a larger work of adhesion (Wad) on the Al(111)/TiB2(0001) than the Al(111)/AlB2(0001) interfaces. The subsequently calculated partial density of states (PDOS) of doped-diborides shew fewer anti-bonding states in Al(111)/TiB2(0001) than in Al(111)/AlB2(0001), which contribute to a stronger bonding between Ti-3d and B-2p states and lead to a higher Wad and better wetting. Furthermore, we predict improved wettability of Al/B4C by a V-doping, because of the fewer anti-bonding states in vanadium-boron molecular orbitals. The same approach developed in this study may be applied for general design of alloy elements to improve the interfacial wetting of alloy-semiconductor systems.

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王治璇,李丘林,鄭繼云,束國剛,劉偉,吳平,徐賁.過渡元素改善B4C/Al材料界面潤濕性的機(jī)理研究[J].稀有金屬材料與工程,2017,46(9):2345~2351.[Zhixuan Wang, Qilin Li, Jiyun Zheng, Guogang Shu, Wei Liu, Ping Wu, Ben Xu. Improving Al wettability on B4C by transition metal doping: a combined DFT and experiment study[J]. Rare Metal Materials and Engineering,2017,46(9):2345~2351.]
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  • 收稿日期:2015-06-04
  • 最后修改日期:2015-10-18
  • 錄用日期:2015-11-18
  • 在線發(fā)布日期: 2017-11-29
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