Structural, elastic and electronic properties of transition metal carbides TMC (TM=Ti, Zr, Hf and Ta) from first-principles calculations |
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Authors: | Hui Li Litong Zhang Qingfeng Zeng Kang Guan Kaiyuan Li Haitao Ren Shanhua Liu Laifei Cheng |
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Institution: | National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, West Youyi Rd., No. 127, Xi’an, Shaanxi 710072, PR China |
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Abstract: | The structural, elastic and electronic properties of TiC, ZrC, HfC and TaC have been investigated by first-principles calculations using the plane-wave pseudopotential method. Different exchange-correlation functionals regarding the local density approximation and the PBE, RPBE and PW91 forms of generalized gradient approximation are taken into account. The NaCl-type cubic structures of TMC (TM=Ti, Zr, Hf and Ta) are optimized and confirmed to be mechanically stable. The elastic properties such as the elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio of TMC are investigated, and the performances of LDA and GGA are discussed. The electronic density of state, electron charge density and Mulliken population analysis have been explored to discuss the electronic properties and bonding behaviors of TMC. The present calculation results compare satisfactorily with the experimental data and previous theoretical calculations. |
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Keywords: | A Transition metal carbides D Elastic properties D Electronic properties E First-principles |
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