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HfCx缺位陶瓷的價(jià)電子結(jié)構(gòu)與性能
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國家自然科學(xué)基金重點(diǎn)項(xiàng)目（90505015）


Valence Electron Structure and Properties of HfCx absent Ceramics
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    摘要:

    HfC在制備或服役過程中易出現(xiàn)C的缺位生成HfCx缺位固溶體，為了預(yù)報(bào)該固溶體的宏觀性能，采用固體與分子經(jīng)驗(yàn)電子理論（EET），對缺位固溶體的價(jià)電子結(jié)構(gòu)進(jìn)行分析，并與HfC基體進(jìn)行比較。結(jié)果表明，隨著x值的減小，即C原子缺位的增加，HfCx固溶體的晶胞常數(shù)逐漸縮小，最強(qiáng)共價(jià)鍵數(shù)、最強(qiáng)共價(jià)鍵鍵能、共價(jià)鍵數(shù)百分比逐漸減小，表明硬度、強(qiáng)度、結(jié)合能、熔點(diǎn)都逐漸下降；金屬性逐漸增加，固溶體的韌性、導(dǎo)電性能、燒結(jié)性能逐漸改善。

    Abstract:

    The HfCx absent solid solutions are formed easily resulting from C absence when HfC is being prepared or used. To forecast HfCx macroscopical properties, the valence electron structure of the absent solid-solutions with different x value was analyzed based on solid and molecule empirical theory (EET), and compared with that of the HfC matrix. The results shows that with the decrease of x value, i.e. the increase of the carbon atom absence, the crystal cell constant of the HfCx solid solutions decreased gradually; the number and the bond energy of the max covalent bond and the covalent bond number percent decreased gradually, too. This shows that the hardness, strength, bond energy and melting point were all decreased little by little; while, the toughness, conductivity and sintering properties were improved by degrees.

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李金平,孟松鶴,張幸紅,梁 軍. HfCx缺位陶瓷的價(jià)電子結(jié)構(gòu)與性能[J].稀有金屬材料與工程,2009,38(10):1718~1721.[Li Jinping, Meng Songhe, Zhang Xinghong, Liang Jun. Valence Electron Structure and Properties of HfCx absent Ceramics[J]. Rare Metal Materials and Engineering,2009,38(10):1718~1721.]
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  • 收稿日期:2008-09-13
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