Abstract
ABSTRACTWe describe a new method of examining defects and their interactions with each other at a microscopic level of detail. This involves efficiently calculating local properties at arbitrary spatial points, applicable in periodic supercell calculations. In particular, we have identified two quantities, the local energy density, ε(r) and the local stress density, σαβ(r), which are constrained to yield the total energy and the average macroscopic stress tensor, respectively, when integrated over the entire volume of the supercell. In systems with defects, these microscopic quantities provide important insights about the local nature and environment of defects. For the test case of bulk Al with a point defect, we demonstrate that these concepts result in meaningful local quantities characteristic to the point defect. We propose to use these methods to study the microscopic nature of vacancies at a grain boundary and their interaction with each other.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
