Loading…
Ab initio study on crystal structure and phase stability of ZrC 2 under high pressure
The structural stabilities and crystal evolution behaviors of the hyper stoichiometric compound ZrC 2 (carbon rich; C/Zr > 1.0) are studied under ambient and high pressure conditions using first-principles calculations in combination with the particle-swarm optimization algorithm. Six viable stru...
Saved in:
Published in: | Chinese physics B 2021-01, Vol.30 (1), p.16101 |
---|---|
Main Authors: | , , , , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Summary: | The structural stabilities and crystal evolution behaviors of the hyper stoichiometric compound ZrC
2
(carbon rich; C/Zr > 1.0) are studied under ambient and high pressure conditions using first-principles calculations in combination with the particle-swarm optimization algorithm. Six viable structures of ZrC
2
in
P
2
1
/
c
,
Cmmm
,
Cmc
2
1
,
P
4
2
/
nmc
,
Immm
and
P
6/
mmm
symmetries are identified. These structures are dynamically stable as their phonon spectra have no imaginary modes at zero pressure or at the selected high-pressure points. Among them, the
P
2
1
/
c
phase represents the ground state structure, whereas
P
2
1
/
c
,
P
4
2
/
nmc
,
Immm
and
P
6/
mmm
phases are part of the phase transition series. The phase order and critical pressures of the phase transition are determined to be approximately 300 GPa according to the equation of states and enthalpy. Furthermore, the mechanical and electronic properties are investigated. The
P
2
1
/
c
and
Cmc
2
1
phases display a semi-metal nature, whereas the
P
4
2
/
nmc
,
Immm
,
P
6/
mmm
and
Cmmm
phases exhibit a metallic nature. Moreover, the present study reveals considerable information regarding the structural, mechanical and electronic properties of ZrC
2
, thereby providing key insights into its material properties and evaluating its behavior in practical applications. |
---|---|
ISSN: | 1674-1056 |
DOI: | 10.1088/1674-1056/abb3e7 |