Unique features of the structural phase transition in acetylene showing simultaneous characteristics of reconstructive, displacive and order

Unique features of the structural phase transition in acetylene showing simultaneous characteristics of reconstructive, displacive and order–disorder

Published:2023 Issue:14 Volume:25 Page:9909-9924
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Peng Jie¹^ORCID,Zhang Sijie²¹^ORCID,Refson Keith³^ORCID,Dove Martin T⁴⁵⁶^ORCID

Affiliation:

1. College of Physics, Sichuan University, Chengdu, Sichuan 610065, China

2. Guizhou University of Engineering Science, Xueyan Road, Bijie, Guizhou, 55170, China

3. ISIS Facility, Harwell Campus, Chilton, Didcot, OX11 0QX, UK

4. College of Computer Science, Sichuan University, Chengdu, Sichuan 610065, China

5. School of Mechanical Engineering, Dongguan University of Technology, 1st Daxue Road, Songshan Lake, Dongguan, Guangdong 523000, China

6. School of Physical and Chemical Sciences, Queen Mary University of London, Mile End Road, London, E1 4NS, UK

Abstract

We have studied the two phases of the molecular crystal acetylene, C2H2, using calculations of the lattice dynamics by Density Functional Theory methods.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00400G

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