Open AccessStability and deformation behavior of three-dimensional diamond-like carbon phases under compression
Author(s) -
Leysan Kh. Rysaeva
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1435/1/012066
Subject(s) - materials science , diamond , deformation (meteorology) , hydrostatic pressure , compression (physics) , hydrostatic equilibrium , amorphous solid , carbon fibers , molecular dynamics , deformation mechanism , diamond cubic , composite material , crystallography , thermodynamics , composite number , microstructure , chemistry , computational chemistry , physics , quantum mechanics
Diamond-like phases which are three-dimensional carbon nanostructures consist of sp 3 -hybridized atoms is of high interest in terms of their mechanical properties. The important issues are the stability of such novel structures and their deformation behavior under various conditions. In the present work, the molecular dynamics method is used to study diamond-like phases of two classes: fulleranes and tubulanes. Twelve stable structures are found Studying the deformation behavior shows that some phases have a very small elastic regime which not allow calculating elastic constants. Under hydrostatic compression, the main deformation mechanisms are changing the lattice parameters and valent angles. At high pressure, transformation to the amorphous phase takes place for several diamond-like phases.