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Title: Ab-initio calculations on melting of thorium

Abstract

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.

Authors:
; ; ; ;  [1]
  1. Applied Physics Division, Bhabha Atomic Research Centre, Mumbai, India 400085 (India)
Publication Date:
OSTI Identifier:
22608751
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1731; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Mukherjee, D., E-mail: debojyoti@barc.gov.in, Sahoo, B. D., Joshi, K. D., Kaushik, T. C., and Gupta, Satish C. Ab-initio calculations on melting of thorium. United States: N. p., 2016. Web. doi:10.1063/1.4947990.
Mukherjee, D., E-mail: debojyoti@barc.gov.in, Sahoo, B. D., Joshi, K. D., Kaushik, T. C., & Gupta, Satish C. Ab-initio calculations on melting of thorium. United States. doi:10.1063/1.4947990.
Mukherjee, D., E-mail: debojyoti@barc.gov.in, Sahoo, B. D., Joshi, K. D., Kaushik, T. C., and Gupta, Satish C. Mon . "Ab-initio calculations on melting of thorium". United States. doi:10.1063/1.4947990.
@article{osti_22608751,
title = {Ab-initio calculations on melting of thorium},
author = {Mukherjee, D., E-mail: debojyoti@barc.gov.in and Sahoo, B. D. and Joshi, K. D. and Kaushik, T. C. and Gupta, Satish C.},
abstractNote = {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.},
doi = {10.1063/1.4947990},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1731,
place = {United States},
year = {Mon May 23 00:00:00 EDT 2016},
month = {Mon May 23 00:00:00 EDT 2016}
}