The elastic constants of the B1 structure NaCl under pressure are obtained by using the ab initio plane-wave pseudopotential density functional theory method. The obtained zero pressure lattice constant and elastic co...The elastic constants of the B1 structure NaCl under pressure are obtained by using the ab initio plane-wave pseudopotential density functional theory method. The obtained zero pressure lattice constant and elastic constants are in good agreement with the available experimental data. It is found that the elastic constants C11 and C12 and the bulk modulus B increase monotonically with pressure P, however C44 increases monotonically when P_〈28 GPa and decreases when P〉28 GPa. Moreover, we discuss the B1-B2 structure phase transition of NaCl and obtain the transition pressure of 28.3 GPa.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 10576020 and the SRF for R0CS of SEM of China under Grant No 2004176-6-4.
文摘The elastic constants of the B1 structure NaCl under pressure are obtained by using the ab initio plane-wave pseudopotential density functional theory method. The obtained zero pressure lattice constant and elastic constants are in good agreement with the available experimental data. It is found that the elastic constants C11 and C12 and the bulk modulus B increase monotonically with pressure P, however C44 increases monotonically when P_〈28 GPa and decreases when P〉28 GPa. Moreover, we discuss the B1-B2 structure phase transition of NaCl and obtain the transition pressure of 28.3 GPa.
