• Published 2016

Inito Calculation of the Structural , Elastic , and Thermodynamic Properties of Laves Phase C 15-Type Ni 2 Zr and Ni 2 Hf

@inproceedings{Chen2016InitoCO,
  title={Inito Calculation of the Structural , Elastic , and Thermodynamic Properties of Laves Phase C 15-Type Ni 2 Zr and Ni 2 Hf},
  author={Bao Chen and Hong-quan Song and San-Tao Qi and Jiang Shen},
  year={2016}
}
First principles calculations are performed to study the phase stability, elastic, and thermodynamic properties of C15-type Ni2Zr and Ni2Hf. The generalized gradient approximation based on density functional theory is used in this work. The calculated equilibrium lattice parameters are in good agreement with the experimental and other theoretical values. The formation enthalpy and cohesive energy of Ni2Zr and Ni2Hf are obtained, and the results show that they are stable structures. The bulk… CONTINUE READING

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