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Y摻雜γ-TiAl電子結(jié)構(gòu)的第一性原理計(jì)算
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南京航空航天大學(xué)

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TG146

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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）


First-principles Study on Electronic Structure of γ-TiAl Alloy Doped with Y
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Nanjing University of Aeronautics and Astronautics

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    摘要:

    采用基于密度泛函理論的第一性原理平面波贗勢方法，計(jì)算過渡元素Y在γ-TiAl中占位情況，并優(yōu)化了Ti2Al2、TiAl2Y、Ti3Al4Y、Ti7Al8Y及Ti15Al16Y的結(jié)構(gòu)模型，獲得以上摻雜體系的幾何結(jié)構(gòu)、電子結(jié)構(gòu)、形成能以及電荷布局值從而分析體系的穩(wěn)定性、成鍵特性，預(yù)測摻雜體系的宏觀性質(zhì)。結(jié)果表明：Y元素優(yōu)先占據(jù)Ti位；隨Y摻雜濃度增加，晶格畸變逐漸增大，晶體形成能力逐漸變強(qiáng)，Ti(d)-Al(p)中共價性比例先增加后減小，其中Ti15Al16Y的共價性最弱，有利于γ-TiAl改善脆性。

    Abstract:

    Site substations of Y and the super-cell systems of γ-TiAl doped with Y were investigated by the means of the first-principle plane-wace pseudopotential method based on density functual theory. The geometric and electronic structures, the formation energy, Mulliken and bond population of Ti2Al2, TiAl2Y, Ti3Al4Y, Ti7Al8Y as well as Ti15Al16Y were obtained. The results show that Y prefers to be a substitute for Ti in γ-TiAl alloy. The addition of Y increases both lattice distortion of γ-TiAl and forming ability of the doped lattice. Moreover, the proportion of covalent properties increases first and then desends with increasing Y doping concentration. Ti15Al16Y possesses the lowest proportion of covelent properties, improving the brittleness of γ-TiAl.

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夏金姣. Y摻雜γ-TiAl電子結(jié)構(gòu)的第一性原理計(jì)算[J].稀有金屬材料與工程,2017,46(2):421~426.[XIA JINJIAO. First-principles Study on Electronic Structure of γ-TiAl Alloy Doped with Y[J]. Rare Metal Materials and Engineering,2017,46(2):421~426.]
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  • 收稿日期:2014-11-04
  • 最后修改日期:2015-07-30
  • 錄用日期:2015-10-13
  • 在線發(fā)布日期: 2017-04-10
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