Speakers
Mr
Thapelo Lebopo
(University of Limpopo)Prof.
Thuto Mosuang
(University of Limpopo)
Description
Thermal evolution and stability of hexagonal molybdenum diselenide were investigated using classical molecular dynamics simulations. Stillinger-Weber type potential parameters were considered for interatomic molybdenum–molybdenum, molybdenum-selenium, and selenium-selenium interactions. NPT Hoover thermodynamic ensemble was explored to check different energy-temperature variations. Radial distribution functions and structure factors were also extracted and plotted at different temperature intervals. Coefficient of volume expansion and specific heat capacity were calculated be 1.27 x 10-6 K-1 and 1.67 x 10-4 eV/K respectively. Acquired results agree well with measurements and some calculations.
| Apply for student award at which level: | Honours |
|---|---|
| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |
Author
Mr
Thapelo Lebopo
(University of Limpopo)
Co-authors
Dr
Abram Mahladisa
(University of Limpopo)
Dr
Malili Matshaba
(University of Limpopo)
Prof.
Thuto Mosuang
(University of Limpopo)