ISSN:
1573-4803
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Abstract Atomistic simulation methods have been used to calculate the energetics of substitution and segregation of calcium ions near and at the {001} and {110}¦ surfaces of magnesium oxide at thermal equilibrium. Defect clusters and complete planes of segregating ions have been considered, thereby including impurity-impurity interaction terms. Calculated enthalpies of segregation of −0.42 and −0.78 eV, derived from different interatomic potentials, are in good agreement with the experimental heat of segregation of −0.78±0.22 eV reported recently by Wynblatt and McCune. A simple statistical mechanical theory leads to an Arrhenius expression for large crystals and the deviation from this behaviour expected in microcrystallites.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00554983
