NDLI: Stability, Elastic and Electronic Properties of $Ta_{2}$N by First-Principles Calculations

Please wait, while we are loading the content...

Stability, Elastic and Electronic Properties of $Ta_{2}$N by First-Principles Calculations

Content Provider	MDPI
Author	Zhu, Longpeng Wang, Jiong Dong, Chenchen Du, Yong Shang, Shun-Li Liu, Zi-Kui
Copyright Year	2021
Description	Owing to exploring the influence of the N atoms ordering in Ta2N compounds on their properties, the stability, elastic, and electronic properties of Ta2N compounds (Ta2N-I: P $3¯$ ml and Ta2N-II: P $3¯$ 1m) were investigated using first-principles calculations based on density functional theory. Ta2N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta2N-II. A ductile-brittle transition was found between Ta2N-I (ductile) and Ta2N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta2N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta2N.
Starting Page	445
e-ISSN	20734352
DOI	10.3390/cryst11040445
Journal	Crystals
Issue Number	4
Volume Number	11
Language	English
Publisher	MDPI
Publisher Date	2021-04-19
Access Restriction	Open
Subject Keyword	Crystals Applied Chemistry First-principles Calculations Ta2n Compounds Tantalum Nitride Elastic Properties Electronic Structure
Content Type	Text
Resource Type	Article

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in