Structural and Thermodynamic Properties of TiAl intermetallics under High Pressure |
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Authors: | LI Xu-Sheng WANG Hai-Yan LI Chang-Yun MI Guo-Fa HU Qian-Ku |
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Institution: | School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China |
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Abstract: | The structural and thermodynamic properties of TiAl intermetallics under high pressure have been investigated by ab initio plane-wave pseudopotential density functional theory method.It is found that the ratio of lattice parameter c to a keeps almost constant with a value of 1.02 under the pressure from 0 to 20 GPa,which agrees well with the experimental results.With the pressure increasing from 20 to 45 GPa the values of c/a decrease almost linearly from 1.02 to 0.99.These calculated results indicate under low pressure the variation rate for a-axis is almost the same to that for c-axis,but under higher pressure the variation for a-axis is smaller than along c-axis.Through the quasi-harmonic Debye model,the equation of state(EOS) of TiAl intermetallics,as well as the thermal expansion and heat capacity at various pressures and temperatures are also studied. |
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Keywords: | density functional theory thermodynamic properties TiAl |
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