2014
DOI: 10.1063/1.4863785
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On equation of state, elastic, and lattice dynamic stability of bcc bismuth under high pressure: Ab-initio calculations

Abstract: First principles calculations have been carried out using density functional theory based Vienna Ab-initio Simulation Package to analyze the elastic and lattice dynamic stability and determine the equation of state of bismuth in bcc phase. The 0 K isotherm has been determined from total energy calculations. The 300 K isotherm obtained after adding thermal corrections to 0 K isotherm compares well with experimental data. The elastic stability of the bcc phase examined from 0 GPa to 220 GPa suggests that this ph… Show more

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Cited by 14 publications
(19 citation statements)
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“…However, the response of the rear surface gauge is more complex, with a dual-stage rise apparent. This inflection during the rise occurs at 2.75 GPa and is consistent with the known Bi-I Bi-II and Bi-II Bi-III phase transitions which occur at ~2.6 and 2.8 GPa respectively [1]. Shock velocities presented in Fig.…”
Section: Longitudinal Gauge-only Resultssupporting
confidence: 70%
See 1 more Smart Citation
“…However, the response of the rear surface gauge is more complex, with a dual-stage rise apparent. This inflection during the rise occurs at 2.75 GPa and is consistent with the known Bi-I Bi-II and Bi-II Bi-III phase transitions which occur at ~2.6 and 2.8 GPa respectively [1]. Shock velocities presented in Fig.…”
Section: Longitudinal Gauge-only Resultssupporting
confidence: 70%
“…Bismuth is a post-transition metal which shows a series of clear phase changes under relatively low pressure shock loading, key amongst which are [1][2][3][4]: phase I II (rhombohedral monoclinic) [~2.6 GPa]; phase II III (body-centred tetragonal; bct) [2.8 GPa]; phase III V (body-centred cubic; bcc) [c.a. 7 -7.7 GPa].…”
Section: Introductionmentioning
confidence: 99%
“…We observe Bi-V at conditions where it was previously thought to be elastically unstable under dynamic compression 16 . The measured lattice parameter of the Bi-V phase at these low pressures is typically a = 3.87 Å ( V / V 0 = 0.82), entirely consistent with that estimated by extrapolating the room-temperature static compression data for Bi-V down to this pressure 26 (Fig.…”
Section: Discussionmentioning
confidence: 58%
“…Similarly, while the melting behavior of Bi upon dynamic loading and unloading has been the subject of numerous theoretical and experimental studies 14 – 16 , nothing is known about the structure of the liquid at the very high-pressure conditions (>8 GPa) where melting is predicted to occur under shock compression. Given the number of solid-state phase transformations, and known liquid structural changes at lower pressure 17 , 18 , there is a pressing need to establish liquid structural properties at higher pressures such as above the shock melting point.…”
Section: Introductionmentioning
confidence: 99%
“…Given the exotic nature of some HP crystal structures of elemental Bi such as the host–guest structure Bi-III, a study of their lattice dynamics is notably interesting to understand the guest dynamics in the Bi-III phase, as it can permit a better understanding of the coupling between phonons and electrons, which produces the low-T superconductivity in HP phases of Bi. Until now, the DFT lattice dynamics calculations using different exchange-correlation functionals have focused on the simpler phase I and only one such calculation was performed on phase V . Only very recently, two new studies have focused on calculations of the lattice dynamics of the Bi-III phase but only using DFT. , The phonon density of states (DOS) has been calculated for the Bi-II phase very recently .…”
Section: Introductionmentioning
confidence: 99%