Born’s valence force-field model for diamond at terapascals: Validity and implications for the primary pressure scale

Hu Qingyang; Mao Ho-kwang

doi:10.1063/5.0069479

Volume 6 Issue 6

Nov. 2021

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Hu Qingyang, Mao Ho-kwang. Born’s valence force-field model for diamond at terapascals: Validity and implications for the primary pressure scale[J]. Matter and Radiation at Extremes, 2021, 6(6): 068403. doi: 10.1063/5.0069479

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Hu Qingyang, Mao Ho-kwang. Born’s valence force-field model for diamond at terapascals: Validity and implications for the primary pressure scale[J]. Matter and Radiation at Extremes, 2021, 6(6): 068403. doi: 10.1063/5.0069479

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Born’s valence force-field model for diamond at terapascals: Validity and implications for the primary pressure scale

doi: 10.1063/5.0069479

Hu Qingyang^{,
,},
Mao Ho-kwang

Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China

More Information

Corresponding author: a)Author to whom correspondence should be addressed: qingyang.hu@hpstar.ac.cn
Received Date: 2021-08-31
Accepted Date: 2021-10-08

Available Online: 2021-11-01

Publish Date: 2021-11-15

Abstract

Abstract

Born’s valence force-field model (VFM) established a theoretical scheme for calculating the elasticity, zero-point optical mode, and lattice dynamics of diamond and diamond-structured solids. In particular, the model enabled the derivation of a numerical relation between the elastic moduli and the Raman-active F_2g mode for diamond. Here, we establish a relation between the diamond Raman frequency ω and the bulk modulus K through first-principles calculation, rather than extrapolation. The calculated K exhibits a combined uncertainty of less than 5.4% compared with the results obtained from the analytical equation of the VFM. The results not only validate Born’s classic model but also provide a robust K–ω functional relation extending to megabar pressures, which we use to construct a primary pressure scale through Raman spectroscopy and the crystal structure of diamond. Our computations also suggest that currently used pressure gauges may seriously overestimate pressures in the multi-megabar regime. A revised primary scale is urgently needed for such ultrahigh pressure experiments, with possible implications for hot superconductors, ultra-dense hydrogen, and the structure of the Earth’s core.

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