ISSN:
1573-2746
Keywords:
N-body potential
;
order-disorder transition
;
mean-square displacement
;
Monte Carlo method
;
lattice constant
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Abstract An N-body potential is found for the intermetallic Cu3Au and is tested for both the static and dynamic properties. This potential is a better approximation than the pair potentials and can be used for the description of defects and the relaxation effects on the order-disorder transition. It is the first time that such a potential can reproduce the dynamical properties of a first-order phase transition. Although the transition temperature is lower than the experimental findings by 25%, it is found that many of the macroscopic properties change at the critical point in a steplike fashion and have, compared to known experimental data, the correct discontinuity. This is quite remarkable since all the parameters have been determined at T=0 K. Also the chemical potential difference between Cu and Au is determined for the stoichiometry of Cu3Au. This quantity is continuous at the transition temperature and shows a discontinuity in its slope.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00188817
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