Abstract
We study the effect of macroscopic deformations on the vacancy formation energy in aluminum using electronic structure calculations based on orbital-free density functional theory. Specifically, working in the finite-deformation setting, we systematically traverse the six-dimensional strain space and calculate the corresponding vacancy formation energy. We find that the vacancy formation energy is primarily influenced by the volumetric component of strain, demonstrating a power law dependence; the defect core energy has a large variation with respect to the strain; and apart from the case of large tensile strains, the core energy is the main contributor to the vacancy formation energy. This demonstrates the importance of accounting for the defect core in continuum formulations, wherein it is typically neglected.
| Original language | English |
|---|---|
| Pages (from-to) | 58-63 |
| Number of pages | 6 |
| Journal | Mechanics Research Communications |
| Volume | 99 |
| DOIs | |
| State | Published - Jul 2019 |
| Externally published | Yes |
Funding
This work was funded in part by National Science Foundation (NSF) under grant number 1333500 . This research was also supported in part through research cyberinfrastructure resources and services provided by the Partnership for an Advanced Computing Environment (PACE) at the Georgia Institute of Technology, Atlanta, Georgia, USA. This work was primarily done when Swarnava Ghosh was a graduate student at Georgia Institute of Technology. The authors thank the anonymous reviewers for their valuable comments and suggestions.
| Funders | Funder number |
|---|---|
| National Science Foundation | |
| Directorate for Engineering | 1333500 |
Keywords
- Aluminum
- Defects
- Electronic structure calculations
- Macroscopic deformations
- Vacancy formation energy