Quantum Monte Carlo simulation of spin-polarised tritium (CROSBI ID 562427)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Bešlić, Ivana ; Vranješ Markić, Leandra ; Boronat, Jordi
engleski
Quantum Monte Carlo simulation of spin-polarised tritium
In the present work we report energetic and structural properties of spin-polarised bulk tritium (spT) at zero temperature. Our theoretical study has been performed with the variational and diffusion Monte Carlo methods, using an accurate ab initio interatomic potential. The liquid phase has been studied from the spinodal point up to densities above its freezing point. The equilibrium density of the liquid is significantly higher and the equilibrium energy of −3.664(6)K significantly lower than in previous approximate descriptions. The solid phase has also been studied for three lattices up to high pressures, and we find that hcp lattice is slightly preferred. The liquid-solid phase transition has been determined using the double-tangent Maxwell construction. At zero temperature, the transition occurs at a pressure of P=9(1) bar.
spin-polarized tritium; diffusion Monte Carlo; energy; phase transition; liquid; solid
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Podaci o prilogu
238-238.
2009.
objavljeno
Podaci o matičnoj publikaciji
Quantum fluids and solids (QFS 2009)
/
Evanston (IL):
Podaci o skupu
QFS 2009 International symposium on quantum fluids and solids
poster
05.08.2009-11.08.2009
Evanston (IL), Sjedinjene Američke Države