Abstract
The structures and energetics of Cu-Au alloys over a wide range oftemperatures are studied using a combination of quasi-harmonic (QH) latticedynamics and Monte Carlo (MC) simulations at constant temperature and constantpressure. The many-body potential used is fitted to room-temperatureexperimental data taking vibrational contributions into account. Transitionsto the disordered phases are studied using MC simulations in which not onlyanisotropic deformation of the unit cell and atomic movements are allowed, butalso exchange of atoms of different type is explicitly considered. Ourcalculations reproduce all characteristic features of the order-disordertransitions, including the characteristic peaks in the plots of heat capacityas a function of temperature.
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