Reverse-Martensitic Hcp-To-Fcc Transformation in Technetium under Shock Compression

Document Type

Article

Publication Date

6-18-2018

Publication Title

Journal of Applied Physics

Volume

124

Issue

3

First page number:

1

Last page number:

25

Abstract

The equation of state and principal shock Hugoniot of elemental technetium to 285 GPa were predicted from ab initio molecular dynamics simulations using Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 300 and 4500 K and densities ranging from p ~11.4 to 16.7 g/cm3. A temperature-driven hcp!fcc reverse-martensitic phase transformation is predicted to occur at T ~ 2800 K in Tc bulk subjected to shock loading. Results from dynamic compression were compared to recent diamond-anvil-cell hydrostatic compression data and cold-curve predictions using density functional theory. The melting curve of Tc is predicted from Lindemann's criterion.

Disciplines

Physics

File Format

pdf

File Size

897 KB

Language

English

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