The Library
Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches
Tools
Wynn, Jamie M., Medeiros, Paulo V. C., Vasylenko, Andrij, Sloan, Jeremy, Quigley, David and Morris, Andrew J. (2017) Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches. Physical Review Materials, 1 (7). 073001(R). doi:10.1103/PhysRevMaterials.1.073001 ISSN 2475-9953.
|
PDF
WRAP-phase-diagram-germanium-carbon-searches-Quigley-2017.pdf - Published Version - Requires a PDF viewer. Download (1585Kb) | Preview |
Official URL: http://dx.doi.org/10.1103/PhysRevMaterials.1.07300...
Abstract
Germanium telluride has attracted great research interest, primarily because of its phase-change properties. We have developed a general scheme, based on the ab initio random structure searching (AIRSS) method, for predicting the structures of encapsulated nanowires, and using this we predict a number of thermodynamically stable structures of GeTe nanowires encapsulated inside carbon nanotubes of radii under 9Å. We construct the phase diagram of encapsulated GeTe, which provides quantitative predictions about the energetic favorability of different filling structures as a function of the nanotube radius, such as the formation of a quasi-one-dimensional rock-salt-like phase inside nanotubes of radii between 5.4 and 7.9Å. Simulated TEM images of our structures show excellent agreement between our results and experimental TEM imagery. We show that, for some nanotubes, the nanowires undergo temperature-induced phase transitions from one crystalline structure to another due to vibrational contributions to the free energy, which is a first step toward nano-phase-change memory devices.
Item Type: | Journal Article | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
Subjects: | Q Science > QC Physics T Technology > TA Engineering (General). Civil engineering (General) |
|||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
Library of Congress Subject Headings (LCSH): | Carbon nanotubes, Germanium telluride | |||||||||
Journal or Publication Title: | Physical Review Materials | |||||||||
Publisher: | American Physical Society | |||||||||
ISSN: | 2475-9953 | |||||||||
Official Date: | 26 December 2017 | |||||||||
Dates: |
|
|||||||||
Volume: | 1 | |||||||||
Number: | 7 | |||||||||
Article Number: | 073001(R) | |||||||||
DOI: | 10.1103/PhysRevMaterials.1.073001 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Copyright Holders: | © 2017 American Physical Society | |||||||||
Date of first compliant deposit: | 31 January 2019 | |||||||||
Date of first compliant Open Access: | 1 February 2019 | |||||||||
RIOXX Funder/Project Grant: |
|
|||||||||
Open Access Version: |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year