Publication Date
2-4-2021
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Ames Laboratory, Physics and Astronomy
OSTI ID+
1766353
Report Number
IS-J 10437
DOI
10.1039/D0CP06393B
Journal Title
Physical Chemistry Chemical Physics
Volume Number
23
Issue Number
8
First Page
4835
Last Page
4840
Abstract
Amorphous diamond structures are generated by quenching high-density high-temperature liquid carbon using tight-binding molecular-dynamics simulations. We show that the generated amorphous diamond structures are predominated by strong tetrahedral bonds with the sp3 bonding fraction as high as 97%, thus exhibit an ultra-high incompressibility and a wide band gap close to those of crystalline diamond. A small amount of sp2 bonding defects in the amorphous sample contributes to localized electronic states in the band gap while large local strain gives rise to localization of vibrational modes at both high and low frequency regimes.
DOE Contract Number(s)
AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
Included in
Biological and Chemical Physics Commons, Materials Chemistry Commons, Physical Chemistry Commons
