Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space

Details Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space

2009-02-18

arxiv.org/abs/0902.3031v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

16 pages, 7 figures

Scientific paper

Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart initial configurations that conform essential geometrical and structural aspects of the materials obtained from experimental data, which is subsequently driven via first-principles force-field to obtain the best solution in a reduced solution space. A combination of a priori information (primarily structural and topological) along with the ab-initio optimization of the total energy makes it possible to model large system size (1000 atoms) without compromising the quantum mechanical accuracy of the force-field to describe the complex bonding chemistry of Si and C. The structural, electronic and the vibrational properties of the models have been studied and compared to existing theoretical models and available data from experiments. We demonstrate that the approach is capable of producing large, realistic configurations of a-SiC from first-principles simulation that display excellent structural and electronic properties of a-SiC. Our study reveals the presence of predominant short-range order in the material originating from heteronuclear Si-C bonds with coordination defect concentration as small as 5% and the chemical disorder parameter of about 8%.

Affiliated with

Also associated with

No associations

Rating

Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-127727