应用第一性原理密度泛函理论方法计算了RuAl2的晶格参数、弹性模量、B/G比值和电子结构.理论计算得到的晶格参数与实验值比较吻合.其中,计算得到RuAl2的体弹性模量B为185 GPa,剪切模量G为125 GPa,杨氏模量E为306 GPa,理论计算的得到的维氏硬度为18.3 GPa.B/G比值小于1.75,说明这种金属间化合物在基态下是脆性材料.这种高的弹性模量主要是由于晶体中Ru的4d电子轨道和Al的3p电子轨道上的电子局域杂化,形成较强的Ru-Al共价键所致.
参考文献
| [1] | G.B Fairbank;C.J. Humphreys.Ultra-high temperature intermetallics for the third millennium[J].Intermetallics,20009/11(9/11):1091-1100. |
| [2] | P.J. Hill;L.A. Cornish;P. Ellis.The effects of Ti and Cr additions on the phase equilibria and properties of (Pt)/Pt_3Al alloys[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,20011/2(1/2):166-175. |
| [3] | Pan, Y.;Guan, W.M.;Zhang, K.H..First-principles calculation of the phase stability and elastic properties of ZrPt compounds at ground state[J].Physica, B. Condensed Matter,2013:17-21. |
| [4] | Yong Pan;Weiming Guan;Ming Wen.Hydrogen embrittlement of Pt_3Zr compound from first-principles[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2014:549-554. |
| [5] | F. MUCKLICH;N. ILIC.RuAl and its alloys. Part I. Structure, physical properties, microstructure and processing[J].Intermetallics,20051(1):5-21. |
| [6] | 戴红;黄鉴.硼在RuAl金属间化合物中的强化和韧化作用[J].贵金属,2012(2):71-74,78. |
| [7] | D. Nguyen-Manh D.G. Pettifor.Electronic structure, phase stability and elastic moduli of AB transition metal aluminides[J].Intermetallics,199910(10):1095-1106. |
| [8] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC..First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,200211(11):2717-2744. |
| [9] | Mattesini M.;Matar SF..Density-functional theory investigation of hardness, stability, and electron-energy-loss spectra of carbon nitrides with C11N4 stoichiometry - art. no. 075110[J].Physical Review.B.Condensed Matter,20027(7):5110-0. |
| [10] | 张中奎;王佰智;刘大顺;温志勋;岳珠峰.DD6单晶合金蠕变特性及断裂机理[J].材料科学与工程学报,2012(3):375-379. |
| [11] | Brazhkin VV.;Lyapin AG.;Hemley RJ..Harder than diamond: dreams and reality [Review][J].Philosophical Magazine.A.Physics of condensed matter, defects and mechanical properties,20022(2):231-253. |
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