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Thomas-Fermi模型含外電場(chǎng)作用的鋁鎂合金熵能的計(jì)算
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TG146.2 TG111.5

基金項(xiàng)目:

國(guó)家自然科學(xué)基金（50071046）;“863”計(jì)劃（2002AA3051）


Calculation of Entropy Energy of Al-Mg Alloy in the External Electric Field by Thomas-Fermi Model
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    摘要:

    本文基于Thomas-Fermi（TF）模型，提出外勢(shì)場(chǎng)與原子內(nèi)勢(shì)場(chǎng)的作用，確定外勢(shì)場(chǎng)對(duì)體系勢(shì)場(chǎng)邊界條件的影響，建立了外電場(chǎng)作用下的原子勢(shì)場(chǎng)外邊界條件。應(yīng)用體積相加法，把單原子TF模型推廣到化合物和固溶體。并以Al，Mg，Li等元素的單原子，Al-Mg固溶體，Mg5Al8化合物為例，計(jì)算和分析了電場(chǎng)作用對(duì)體系的熵能的影響。結(jié)果表明：熵能在整個(gè)電場(chǎng)區(qū)域內(nèi)呈先減小后增大的變化趨勢(shì)，并且邊界勢(shì)下和極板電壓下的整體變化趨勢(shì)一致，但零點(diǎn)處?kù)啬艿淖兓厔?shì)不同。

    Abstract:

    Based on Thomas-Fermi model, the effect of external electric field on inner boundary potential was studied and the new atomic potential boundary condition was established. Thomas-Fermi model was extended to solid solution and compound with the volume adding method. The entropy energy of various system was calculated and analyzed taking Al, Mg, Li, Cu, Au, Zn single atoms, Al-Mg solid solution and Mg5Al8 for instances. The results show that the entropy energy decreases first and then increases in the whole electric field; the trendline of entropy energy at the electrode voltage is mainly same as at the boundary potential in each system, but the trendline of entropy energy is different about zero point.

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劉霞 張建軍 陳錚 王永欣. Thomas-Fermi模型含外電場(chǎng)作用的鋁鎂合金熵能的計(jì)算[J].稀有金屬材料與工程,2006,35(12):1874~1878.[Liu Xia, Zhang Jianjun, Chen Zheng, Wang Yongxin. Calculation of Entropy Energy of Al-Mg Alloy in the External Electric Field by Thomas-Fermi Model[J]. Rare Metal Materials and Engineering,2006,35(12):1874~1878.]
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  • 收稿日期:2005-09-20
  • 最后修改日期:2005-12-20
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