Ab-initio calculations on melting of thorium

Journal Article · Mon May 23 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4947990· OSTI ID:22608751

Sahoo, B. D.; Joshi, K. D.; Kaushik, T. C.; Gupta, Satish C. ^[1]

---

1. Applied Physics Division, Bhabha Atomic Research Centre, Mumbai, India 400085 (India)

Ab-initio molecular dynamics study has been performed on face centered cubic structured thorium to determine its melting temperature at room pressure. The ion-electron interaction potential energy calculated as a function of temperature for three volumes (a{sub 0}){sup 3} and (1.02a{sub 0}){sup 3} and (1.04a{sub 0}){sup 3} increases gradually with temperature and undergoes a sharp jump at ~2200 K, ~2100 K and ~1800 K, respectively. Here, a{sub 0} = 5.043 Å is the equilibrium lattice parameter at 0 K obtained from ab-initio calculations. These jumps in interaction energy are treated as due to the onset of melting and corresponding temperatures as melting point. The melting point of 2100 K is close to the experimental value of 2023 K. Further, the same has been verified by plotting the atomic arrangement evolved at various temperatures and corresponding pair correlation functions.

• OSTI ID: 22608751
• Journal Information: AIP Conference Proceedings, Vol. 1731, Issue 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
CORRELATION FUNCTIONS
CORRELATIONS
ELECTRON-ION COLLISIONS
ELECTRON-ION COUPLING
EQUILIBRIUM
FCC LATTICES
INTERACTIONS
LATTICE PARAMETERS
MELTING
MELTING POINTS
MOLECULAR DYNAMICS METHOD
TEMPERATURE DEPENDENCE
THORIUM