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Title: Ultrafast transformation of graphite to diamond: An ab initio molecular dynamics study of graphite under shock compression

Abstract

This work was performed while I was LLNL. We present an extremely large scale ab initio calculation of the transformation of graphite to diamond under shock compression utilizing Car-Parrinello Molecular Dynamics (CPMD) in conjunction with the Multi-scale Shock Method (MSSM). Our results indicate that the transition from graphite to diamond is Martensitic, in agreement with experimental observations. We find that a shock of 12 km/s forms a short-lived layered diamond phase that eventually relaxes to a cubic diamond state. Moreover, access to the electronic structure allows the computation of the x-ray absorption spectra (XAS) to characterize the final states. The XAS spectra and wide angle x-ray scattering spectra (WAXS) confirm the presence of a cubic diamond final state.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
937034
Report Number(s):
PNNL-SA-53278
Journal ID: ISSN 0021-9606; JCPSA6; KC0301020; TRN: US200820%%350
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics, 128(18):Art. No. 184701
Additional Journal Information:
Journal Volume: 128; Journal Issue: 18; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; GRAPHITE; SHOCK WAVES; COMPRESSION; DIAMONDS; SYNTHESIS; MOLECULAR DYNAMICS METHOD; ELECTRONIC STRUCTURE; CUBIC LATTICES; first-principles; carbon,diamond,high pressure

Citation Formats

Mundy, Christopher J, Curioni, Alessandro, Kuo, I-F W, Goldman, Nir, Reed, Evan, Fried, Larry, and Ianuzzi, Marcella. Ultrafast transformation of graphite to diamond: An ab initio molecular dynamics study of graphite under shock compression. United States: N. p., 2008. Web. doi:10.1063/1.2913201.
Mundy, Christopher J, Curioni, Alessandro, Kuo, I-F W, Goldman, Nir, Reed, Evan, Fried, Larry, & Ianuzzi, Marcella. Ultrafast transformation of graphite to diamond: An ab initio molecular dynamics study of graphite under shock compression. United States. doi:10.1063/1.2913201.
Mundy, Christopher J, Curioni, Alessandro, Kuo, I-F W, Goldman, Nir, Reed, Evan, Fried, Larry, and Ianuzzi, Marcella. Wed . "Ultrafast transformation of graphite to diamond: An ab initio molecular dynamics study of graphite under shock compression". United States. doi:10.1063/1.2913201.
@article{osti_937034,
title = {Ultrafast transformation of graphite to diamond: An ab initio molecular dynamics study of graphite under shock compression},
author = {Mundy, Christopher J and Curioni, Alessandro and Kuo, I-F W and Goldman, Nir and Reed, Evan and Fried, Larry and Ianuzzi, Marcella},
abstractNote = {This work was performed while I was LLNL. We present an extremely large scale ab initio calculation of the transformation of graphite to diamond under shock compression utilizing Car-Parrinello Molecular Dynamics (CPMD) in conjunction with the Multi-scale Shock Method (MSSM). Our results indicate that the transition from graphite to diamond is Martensitic, in agreement with experimental observations. We find that a shock of 12 km/s forms a short-lived layered diamond phase that eventually relaxes to a cubic diamond state. Moreover, access to the electronic structure allows the computation of the x-ray absorption spectra (XAS) to characterize the final states. The XAS spectra and wide angle x-ray scattering spectra (WAXS) confirm the presence of a cubic diamond final state.},
doi = {10.1063/1.2913201},
journal = {Journal of Chemical Physics, 128(18):Art. No. 184701},
issn = {0021-9606},
number = 18,
volume = 128,
place = {United States},
year = {2008},
month = {5}
}