Title
Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations
Publication Date
6-8-2020
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Ames Laboratory, Physics and Astronomy
OSTI ID+
1638695
Report Number
IS-J 10250
DOI
10.1039/D0CP01875A
Journal Title
Physical Chemistry Chemical Physics
Volume Number
22
Issue Number
26
First Page
14630
Last Page
14636
Abstract
We have performed systematic molecular dynamics simulations to study the structures of liquid carbon at 5000 K with the weight density ranging from 1.4 to 3.5 g cm−3, using a three-center tight-binding potential of carbon. The simulation results show that the bonding characteristics of the liquid changes predominately from twofold to threefold, and then to fourfold coordination as the density increases. Signals of two structural changes at the densities of about 1.9 and 3.0 g cm−3 respectively are revealed by the slope changes in the density dependence of structural, electronic and dynamical properties. Our simulation results suggest that there are three distinct liquid carbon phases in this density range. However, further thermodynamics calculations, e.g., free energy calculations, would be required to clarify the possible liquid–liquid transitions.
DOE Contract Number(s)
21773132; AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
