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W合金化對(duì)RuAl抗氧化性能影響的計(jì)算研究
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湖南張家界航空工業(yè)職業(yè)技術(shù)學(xué)院;湖南大學(xué)汽車車身先進(jìn)設(shè)計(jì)制造國(guó)家重點(diǎn)實(shí)驗(yàn)室,湖南大學(xué)汽車車身先進(jìn)設(shè)計(jì)制造國(guó)家重點(diǎn)實(shí)驗(yàn)室;,湖南張家界航空工業(yè)職業(yè)技術(shù)學(xué)院,湖南張家界航空工業(yè)職業(yè)技術(shù)學(xué)院,湖南張家界航空工業(yè)職業(yè)技術(shù)學(xué)院;湖南大學(xué)汽車車身先進(jìn)設(shè)計(jì)制造國(guó)家重點(diǎn)實(shí)驗(yàn)室;

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TG146.3 8

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國(guó)家自國(guó)家高技術(shù)研究發(fā)展計(jì)劃(863計(jì)劃)重點(diǎn)資助項(xiàng)目(2012AA111802),湖南大學(xué)汽車車身先進(jìn)設(shè)計(jì)制造國(guó)家重點(diǎn)實(shí)驗(yàn)室自主課題(71075003),張家界航空工業(yè)職業(yè)技術(shù)學(xué)院資助項(xiàng)目(ZJJKT2013-009)


Calculation of the effect of W alloying on the antioxidant properties of RuAl
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    摘要:

    基于密度泛函理論的第一性原理,建立Al2O3和RuO2晶胞模型,計(jì)算了RuAl合金氧化物Al2O3和RuO2的氧化能,結(jié)果顯示:Al2O3的氧化能為-11.43eV,RuO2的氧化能為-2.28eV,Al2O3比RuO2的結(jié)構(gòu)穩(wěn)定性更穩(wěn)定。通過(guò)態(tài)密度、Bander電荷密度等分析,發(fā)現(xiàn)W合金化提高RuAl抗氧化性能的根本原因是:由于W對(duì)O的吸附作用,使W周圍的Al-O和Ru-O成鍵強(qiáng)度降低,Al2O3和RuO2的氧化能減少,從而降低其結(jié)構(gòu)穩(wěn)定性。其中,Al2O3結(jié)構(gòu)穩(wěn)定性降低更加明顯。同時(shí),W合金化可降低RuAl合金體系基體內(nèi)部的Al2O3結(jié)構(gòu)穩(wěn)定性,阻礙生成內(nèi)氧化過(guò)程的生成條件,減少了垂直于表層界面的Al2O3的形成,促使表層界面的橫向方向上Al2O3氧化層的成長(zhǎng),形成連續(xù)性致密的Al2O3氧化層,提高RuAl抗氧化性。

    Abstract:

    First principles based on density functional theory, the establishment of Al2O3 and RuO2 crystal cell model. the alloy oxide of Al2O3 and RuO2 that the internal oxidation of RuAl, The results show:the oxidation energy of Al2O3 to -11.43eV,the oxidation energy of RuO2 to -2.28eV, Al2O3 is more stable than the structural stability of RuO2.Through the analysis of density of States, charge density of Bander,W alloy to enhance the antioxidant properties of RuAl is the fundamental reason: due to the adsorption effect of W on the O, the W around the Al-O and Ru-O bond strength decrease,the Oxidation energy of Al2O3 and RuO2 can be reduced, In order to reduce the structural stability.Among them, the Al2O3 structure stability significantly decreased.At the same time, the alloying of W can reduce the structure stability of Al2O3 Within the RuAl alloy matrix system. Blocking the formation conditions of oxidation process in the generation, reduce the formation of surface perpendicular to the interface of Al2O3, the transverse direction the surface interface on Al2O3 oxide layer growth, the formation of Al2O3 continuous dense oxide layer, improve the oxidation resistance of RuAl.

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袁江,周惦武,魏紅偉,陳益林,韋肖飛. W合金化對(duì)RuAl抗氧化性能影響的計(jì)算研究[J].稀有金屬材料與工程,2017,46(8):2185~2189.[yuanjiang, zhoudianwu, weihongwei, chenyilin, weixiaofei. Calculation of the effect of W alloying on the antioxidant properties of RuAl[J]. Rare Metal Materials and Engineering,2017,46(8):2185~2189.]
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  • 收稿日期:2015-04-05
  • 最后修改日期:2015-05-13
  • 錄用日期:2015-06-11
  • 在線發(fā)布日期: 2017-11-16
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