CaltechAUTHORS
  A Caltech Library Service

Electronic structure study regarding the influence of macroscopic deformations on the vacancy formation energy in aluminum

Ghosh, Swarnava and Suryanarayana, Phanish (2019) Electronic structure study regarding the influence of macroscopic deformations on the vacancy formation energy in aluminum. Mechanics Research Communications, 99 . pp. 58-63. ISSN 0093-6413. https://resolver.caltech.edu/CaltechAUTHORS:20190626-095728348

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20190626-095728348

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/j.mechrescom.2019.06.007DOIArticle
ORCID:
AuthorORCID
Ghosh, Swarnava0000-0003-3800-5264
Suryanarayana, Phanish0000-0001-5172-0049
Additional Information:© 2019 Elsevier. Received 20 December 2018, Revised 25 June 2019, Accepted 25 June 2019, Available online 26 June 2019.
Funders:
Funding AgencyGrant Number
NSFCMMI-1333500
Subject Keywords:Aluminum; Vacancy formation energy; Macroscopic deformations; Electronic structure calculations; Defects
Record Number:CaltechAUTHORS:20190626-095728348
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20190626-095728348
Official Citation:Swarnava Ghosh, Phanish Suryanarayana, Electronic structure study regarding the influence of macroscopic deformations on the vacancy formation energy in aluminum, Mechanics Research Communications, Volume 99, 2019, Pages 58-63, ISSN 0093-6413, https://doi.org/10.1016/j.mechrescom.2019.06.007. (http://www.sciencedirect.com/science/article/pii/S0093641318306128)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:96720
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:26 Jun 2019 17:06
Last Modified:09 Mar 2020 13:19

Repository Staff Only: item control page