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溫度對(duì)六方系金屬層錯(cuò)能影響的熱力學(xué)模型
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國(guó)家自然科學(xué)基金項(xiàng)目（50725413，50890170，51071183）；國(guó)家重大基礎(chǔ)研究“973”項(xiàng)目（2007CB613704）；重慶市科委項(xiàng)目（2010CSTC-HDLS）


Thermodynamic Model for the Influence of Temperature on the Stacking Fault Energy in hcp Metals
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    摘要:

    利用密排六方金屬發(fā)生層錯(cuò)時(shí)在層錯(cuò)區(qū)域由密排六方 (Hexagonal Close-packed, hcp) 的AB排列轉(zhuǎn)變?yōu)槊嫘牧⒎?(Face-centered Cubic, fcc) 的ABC排列的特點(diǎn)，通過計(jì)算hcp/fcc相變所需要的能量來(lái)計(jì)算hcp金屬層錯(cuò)能。同時(shí)，在模型中引入了空位缺陷和溫度等因素。利用此模型計(jì)算Mg，Zn，Ti等3種hcp純金屬的層錯(cuò)能，推導(dǎo)出層錯(cuò)能隨溫度變化的理論計(jì)算式，計(jì)算出變化值。計(jì)算結(jié)果表明：該熱力學(xué)模型適用于hcp金屬層錯(cuò)能的計(jì)算。Mg，Zn，Ti等hcp結(jié)構(gòu)金屬的層錯(cuò)能隨著溫度的升高逐漸降低，化學(xué)自由能變對(duì)層錯(cuò)能的影響占主導(dǎo)地位?？瘴挥薪档蛯渝e(cuò)能的作用，隨著溫度的升高空位密度增大，層錯(cuò)能降低的幅度增大。

    Abstract:

    Based on the transition feature in procedure of producing stacking fault in hexagonal close-packed (hcp) metals that the atoms arrangement changes from AB (hcp) to ABC (fcc), the stacking fault energy (SFE) of hcp metals has been calculated from the energy of phase transition. In addition, the factors of vacancy defect and temperature have also been taken into account. Based on the thermodynamic model of stacking fault energy, the SFE of pure hcp metals Mg, Zn and Ti has been calculated. The equation of the influence of temperature on the SFE has also been established and finally the values of the equation have been calculated. The result shows that the thermodynamic model is fit perfectly for the pure hcp metals and the calculated results agree with the results calculated by first principle. The SFE of hcp metals is decreased gradually with the increasing temperature. The chemical free energy is also the key influence factor on SFE. In addition, vacancy can reduce the stacking fault energy of pure metals. The density of vacancy is increased with the increasing temperature and the devotion to the change of SFE is also increased.

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馮中學(xué),張喜燕,潘復(fù)生.溫度對(duì)六方系金屬層錯(cuò)能影響的熱力學(xué)模型[J].稀有金屬材料與工程,2012,41(9):1638~1641.[Feng Zhongxue, Zhang Xiyan, Pan Fusheng. Thermodynamic Model for the Influence of Temperature on the Stacking Fault Energy in hcp Metals[J]. Rare Metal Materials and Engineering,2012,41(9):1638~1641.]
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  • 收稿日期:2011-09-20
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