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硼化鈦結(jié)構(gòu)穩(wěn)定性、力學(xué)和熱力學(xué)性能理論研究
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西安交通大學(xué)新教師科研支持計(jì)劃


Theoretical Study on the Stabilities, Mechanical and Thermal Properties
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    摘要:

    采用基于第一性原理的密度泛函理論計(jì)算了硼化鈦的穩(wěn)定性、電子結(jié)構(gòu)、彈性模量、各項(xiàng)異性參數(shù)和低溫?zé)崛莸?。?jì)算結(jié)果表明,硼化鈦的成鍵包含金屬、共價(jià)和離子鍵,Ti2B的金屬性最強(qiáng),而TiB2的共價(jià)性最明顯;其中TiB_與TiB_分別為熱力學(xué)與力學(xué)失穩(wěn)結(jié)構(gòu),而TiB2的穩(wěn)定性最佳,TiB2的體模量、剪切模量和楊氏模量分別為251.4,260.1和564.6 GPa,顯著高于其他硼化鈦。B/G值表明,TiB2的韌性差,從而限制了其作為切削工具或耐磨部件的應(yīng)用。因此,認(rèn)為要獲得良好的韌性與耐磨性,應(yīng)設(shè)計(jì)制備TiB2基復(fù)合材料

    Abstract:

    The stability, electronic structure, elasticity, and heat capacity of titanium borides were calculated by first-principles density functional theory. The results show that TiB with the space group of and are unstable, and the most stable stucture belongs to TiB2. All of the borides show a mixed character of metallic, covalent and ionic bonds, Ti2B shows high metallic property, while TiB2 has high level of covalent bonding. The values of bulk moduli, shear moduli and Young’s moduli are 251.4, 260.1 and 564.6 GPa, respectively, which are obviously higher than that of other borides. The calculated B/G values clearly imply that TiB2 is more brittle than other borides. The brittle nature of TiB2 (B/G=0.97) constrains its application as potential cutting tools or wear resistant parts. Thus TiB2-based composites should be designed in order to improve the ductile property. Finally, the anisotropy index and heat capacity of the titanium borides were also predicted

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王國(guó)亮,高義民,李燁飛,楊 瑩,孫 良.硼化鈦結(jié)構(gòu)穩(wěn)定性、力學(xué)和熱力學(xué)性能理論研究[J].稀有金屬材料與工程,2014,43(3):595~600.[Wang Guoliang, Gao Yimin, Li Yefei, Yang Ying, Sun Liang. Theoretical Study on the Stabilities, Mechanical and Thermal Properties[J]. Rare Metal Materials and Engineering,2014,43(3):595~600.]
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  • 收稿日期:2013-03-25
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  • 在線發(fā)布日期: 2014-06-27
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