The use of Monte Carlo simulations in the study of a real lattice gas and its application to the alpha ' Pd-D system
R A Bond; D K Ross; R A Bond; Dept. of Phys., Univ. of Birmingham, Birmingham, UK; D K Ross; Dept. of Phys., Univ. of Birmingham, Birmingham, UK
Журнал:
Journal of Physics F: Metal Physics
Дата:
1982-04-01
Аннотация:
In alpha ' Pd-D at low temperatures the deuterons become ordered on the octahedral sites of the Pd lattice due to D-D interactions. As this process does not measurably disrupt the palladium lattice the system provides an excellent approximation to a lattice gas. The Monte Carlo method of predicting the behaviour of the lattice gas model for particular values of the D-D interactions is described and it is shown that for repulsive first nearest-neighbour (V<sub>1</sub>) and second nearest-neighbour (V<sub>2</sub>) interactions with V<sub>2</sub>=0.25 V<sub>1</sub>, the Monte Carlo method gives similar results to those obtained by a cluster variation method calculation. However, the latter method only predicts the transition temperature accurately near stoichiometric compositions. The above choice of interactions also gives a good description of the real system for D concentrations between 64 and 68% and it is suggested how agreement at higher concentrations could be achieved by introducing longer range interactions. A method of estimating the values of V<sub>n</sub> from diffuse neutron scattering above the transition temperature is also proposed.
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