采用第一性原理方法,系统地研究了MAX相材料Ti3AC2(A=Si,Al)的结构、弹性和电子性质.对比LDA和GGA计算结果可知,采用GGA近似得到的结果更接近实验值.计算分析了Ti3AC2(A=Si,Al)的弹性性质,并根据弹性常数证明了其力学稳定性.此外,还从电子态密度和Mulliken布居分析的角度考察了Ti3AC2(A=Si,Al)的电子性质和价键特性,认为其具有共价键、离子键和金属键的综合性质.本文计算结果与文献报道吻合较好.
参考文献
| [1] | V. J. Keast;S. Harris;D. K. Smith.Prediction of the stability of the M_(n+1)AX_n phases from first principles[J].Physical review, B. Condensed matter and materials physics,200921(21):214113:1-214113:7. |
| [2] | 李良;周爱国.Ti3SiC2复合材料的研究进展[J].硅酸盐通报,2011(5):1114-1117,1141. |
| [3] | 尹洪峰;杨祎诺.TaC/Ti3SiC2复合材料的制备与性能[J].复合材料学报,2014(5):1258-1263. |
| [4] | Atsushi Togo;Laurent Chaput;Isao Tanaka;Gilles Hug.First-principles phonon calculations of thermal expansion in Ti_3SiC_2, Ti_3A1C_2, and Ti_3GeC_2[J].Physical review, B. Condensed matter and materials physics,201017(17):174301:1-174301:6. |
| [5] | Bengt Holm;Rajeev Ahuja;Borje Johansson.Ab initio calculations of the mechanical properties of Ti_(3)SiC_(2)[J].Applied physics letters,200110(10):1450-1452. |
| [6] | Haibin Zhang;Xiang Wu;Klaus Georg Nickel;Jixin Chen;Volker Presser.High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti_(3)AlC_(2)[J].Journal of Applied Physics,20091(1):013519-1-013519-5. |
| [7] | M. Radovic;M.W. Barsoum;A. Ganguly.On the elastic properties and mechanical damping of Ti_3SiC_2, Ti_3GeC_2, Ti_3Si_(0.5)Al_(0.5)C_2 and Ti_2AlC in the 300-1573 K temperature range[J].Acta materialia,200610(10):2757-2767. |
| [8] | Li, Hui;Sun, Guodong;Deng, Juanli;Zhang, Wenxue;Xu, Lei;Jiang, Wanzhen;Feng, Yongkang;Li, Kaifeng.Phonon and electronic properties of Ti2SiC from first-principles calculations[J].Solid State Communications,2015:37-40. |
| [9] | Clark SJ;Segall MD;Pickard CJ;Hasnip PJ;Probert MJ;Refson K;Payne MC.First principles methods using CASTEP[J].Zeitschrift fur Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials,20055/6(5/6):567-570. |
| [10] | Z. M. Sun.Progress in research and development on MAX phases: a family of layered ternary compounds[J].International Materials Reviews,20113(3):143-166. |
| [11] | P. Finkel;M. W. Barsoum;T. El-Raghy.Low temperature dependencies of the elastic properties of Ti_(4)AlN_(3), Ti_(3)Al_(1.1)C_(1.8), and Ti_(3)SiC_(2)[J].Journal of Applied Physics,20004(4):1701-1703. |
| [12] | Mo, Y.;Rulis, P.;Ching, W.Y..Electronic structure and optical conductivities of 20 MAX-phase compounds[J].Physical review, B. Condensed matter and materials physics,201216(16):165122-1-165122-10. |
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