Ti_3(Ge_(1-x)Si_x)C_2固溶体力学和热力学性能的第一性原理研究
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摘要
采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,系统研究了Ti_3(Ge_(1-x)Si_x)C_2(x=0, 0.5, 1)固溶体的晶体结构、弹性性质以及热力学性能.研究结果表明,Ti_3(Ge_(1-x)Si_x)C_2体系均具有力学和热力学稳定结构,并且为脆性材料;Ti_3(Ge_(1-x)Si_x)C_2固溶体的力学性能随Si含量的增加而提高;Ti_3(Ge_(1-x)Si_x)C_2固溶体在室温下具有稳定的晶格结构和较高的晶格热导率,有望用于一些需要良好散热性能电子元器件的封装材料.
The thermodynamic stability, mechanical and thermal properties of the recently synthesized Ti_( 3 )(Ge_(1-x)Si_x)C_2 solid solutions are studied Using first-principles calculations. The calculated results show that all these compounds have a thermodynamically stable structure, and are brittle materials. At the same time, they also show the characteristics of metals. The mechanical properties of Ti_3(Ge_(1-x)Si_x)C_2 solid solution increase with the increase of the concentration of Si. In addition, the lattice thermal conductivity of Ti_3(Ge_(1-x)Si_x)C_2 solid solution at 300 K is slightly lower than that of metal, which is the same as the thermal conductivity of most alloys. It can be used as a thermal conductive material at room temperature.
The thermodynamic stability, mechanical and thermal properties of the recently synthesized Ti_( 3 )(Ge_(1-x)Si_x)C_2 solid solutions are studied Using first-principles calculations. The calculated results show that all these compounds have a thermodynamically stable structure, and are brittle materials. At the same time, they also show the characteristics of metals. The mechanical properties of Ti_3(Ge_(1-x)Si_x)C_2 solid solution increase with the increase of the concentration of Si. In addition, the lattice thermal conductivity of Ti_3(Ge_(1-x)Si_x)C_2 solid solution at 300 K is slightly lower than that of metal, which is the same as the thermal conductivity of most alloys. It can be used as a thermal conductive material at room temperature.
引文
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[3] Hu J Q,Xie M,Chen J L,et al.First principles study of electronic and elastic properties of Ti3AC2(A = Si,Sn,Al,Ge) phases[J].Acta Phys.Sin.,2017,66(5) 057102 (in Chinese) [胡洁琼,谢明,陈家林,等.Ti3AC2相(A = Si,Sn,Al,Ge)电子结构、弹性性质的第一性原理研究[J].物理学报,2017,66:057102]
[4] Cui S,Fen W G,Hu H,et al.Effect of high hydrostatic pressure on structural stability of Ti3GeC2:A first-principles investigation[J].J.Solid State Chem.,2011,184:786.
[5] Feng W,Hu H,Cui S,et al.First-principles studies on Ti3Si0.5Ge0.5C2 under pressure[J].Solid State Commun.,2011,151:1564.
[6] Jiao Z Y,Li Y M,Ma S H.First-principles investigations of phase stability,mechanical,thermal and optical properties of Ti3(Al1-xSix)C2 solid solutions[J].J.Alloys Compd.,2017,724:603.
[7] Nye J F.Physical properties of crystals[M].Oxford:Oxford University Press,1985.
[8] Neumann G S,Stixrude L.First-principles elastic constants for the hcp transition metals Fe,Co,and Re at high pressure[J].Phys.Rev.B,1999,60:791.
[9] Voigt W.Lehrbuch der kristallphysik[M].Leipzig:Taubner BG,1928,960.
[10] Reuss A,Angew Z.Berechnung del fliessgrenze von mischkristallen auf grund der plastizitatbedingung for einkristalle[J].Math.Mech.,1929,9:49.
[11] Hill R.The elastic behavior of a crystalline aggregate[J].Proceedings of the Physical Society:Section A,1952,65:349.
[12] Pugh S F.Relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J],Philos.Mag.,1954,45:823.
[13] Chen W G,Li Y M,Jiao Z Y.Elastic,electronic and optical properties of Cr1-xNbxSi2 solid solutions by first principle calculations[J].J.At.Mol.Phys.,2018,35:477.(in Chinese)[陈万高,李亚盟,焦照勇.Cr1-xNbxSi2固溶体弹性性质、电子结构和光学性质的理论研究[J].原子与分子物理学报,2018,35:477]
[14] Anderson O L.A simplified method for calculating the Debye temperature from elastic constants[J].J.Phys.Chem.Solids,1963,24:909.
[15] Poirier J P.Introduction to the physics of the Earth’s interior[M].Cambridge:Cambridge University Press,2000,264.
[16] Morelli D T,Slack G A.High Thermal Conductivity Materials [M].New York:Springer,2006,45.
[17] Belomestnykh V N,Tesleva E P.Interrelation between anharmonicity and lateral strain in quasi-isotropic polycrystalline solids[J].Tech.Phys.,2004,49:1098.
[18] Julian C L.Theory of Heat Conduction in Rare-Gas Crystals[J].Phys.Rev.A,1965,137:128.
[19] Dhakal C,Aryal S,Sakidja R,et al.Approximate lattice thermal conductivity of MAX phases at high temperature[J].J.Eur.Ceram.Soc.,2015,35:3203.
[20] Fine M E,Brown L D,Marcus H L.Elastic constants versus melting temperature in metals[J].Scr.Metall.,1984,18:951.