Quantum molecular dynamics simulations of point defects diffusion in TiN bulk
| Title: |
Quantum molecular dynamics simulations of point defects diffusion in TiN bulk |
| DNr: |
SNIC 2014/1-339 |
| Project Type: |
SNIC Medium Compute |
| Principal Investigator: |
Davide Sangiovanni <davide.sangiovanni@liu.se> |
| Affiliation: |
Linköpings universitet |
| Duration: |
2014-11-01 – 2015-11-01 |
| Classification: |
10304 |
| Keywords: |
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Abstract
We perform quantum molecular dynamics simulations with the VASP code and classical MD with LAMMPS to study atomistic processes related to point defects diffusion in TiN bulk.
With the recources provided by NSC, during last year we produced a manuscript focusing on diffusion of nitrogen point defects, which is currently in the review process in Physical Review B.
The project will now continue and will be divided in three parts:
(1) Study diffusion of titanium vacancies.
(2) Study interfacial properties between Copper and TiN(001).
(3) Study Copper point-defect diffusion in TiN.
Parts (2) and (3) aim to provide useful insights for the performances of TiN as diffusion barrier against impurity migration in electronic devices.
