First-Principles Study on Structure and Properties of Graphite Intercalation Compound HfC2

doi:10.19596/j.cnki.1001-246x.7718

Abstract

Abstract: At high pressures, a new graphite intercalation compound (GIC) HfC₂ was predicted. We calculate structure and properties of HfC₂ at 0 GPa using first-principles method. Lattice parameters of HfC₂ with geometrical optimization based on GGA-PBESOL, GGA-PW91 and LDA are almost the same. With phonon dispersion curve and elastic constant, dynamical and mechanical stability of structure were verified, respectively, which meant that HfC₂ could exist stability at 0 GPa. Calculated bulk modulus and shear modulus of HfC₂ are 265 GPa and 118 GPa, respectively, and Pugh ratio k<0.57. With analysis of electron density and density of states, Hf-C and C-C bond showed covalent, metallically. That is reason why it has high bulk modulus and ductility. At last, we calculated bond length, bulk modulus, shear modulus and Pugh ratios of HfC₂ in pressures ranging from 0 GPa to 500 GPa.

Key words: HfC₂, mechanical property, stability, first-principles

CLC Number:

O641
O733

TAN Junhua, PENG Junhui. First-Principles Study on Structure and Properties of Graphite Intercalation Compound HfC₂[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(5): 613-618.

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First-Principles Study on Structure and Properties of Graphite Intercalation Compound HfC₂

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