Theoretical study of structural energy, phonon spectra, and elastic constants of Rh and Ir
The transition metal pair potential (TMPP) is used to study band structure energy of Rh and Ir. Both metals are found to be most stable in fcc structure down to atomic volume 0.5V0. The pressure at 0.5V0 is found to be 5.235 Mbar and 9.216 Mbar in Rh and Ir, respectively. The TMPP is also used to study other properties of these metals like cohesive energy, phonon frequencies at observed volume. The bulk moduli and elastic constants of these metals at observed volume are calculated by including the volume contribution.
Volume 96, 2022
Continuous Article Publishing mode
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