Abstract
Abstract The effects of interstitial impurities (carbon, nitrogen and oxygen) on the strength of the grain boundaries of molybdenum have been investigated from the point of view of the electronic structure using a discrete variational-Xα calculation. The grain boundary structures of molybdenum for the purpose of the calculations are constructed from tetrahedral clusters which include the impurity at the centre (Mo4X, X = C, N or O). The atomic cohesion due to covalent bonding between molybdenum and an impurity is obtained for each cluster and increases in the order Mo4O, Mo4N and Mo4C. The results are in good agreement with experimental knowledge of the effects of impurities on the strength of the grain boundaries. The interaction between impurities at the grain boundaries is also discussed.
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