Computer simulation of twin boundaries in HCP normal metals: Li, Be, Mg, Zn, Cd

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Abstract
The internal energy of the normal twins: (1100), (1101), (1102) (1120); (1121), (1122) (1100) in HCP normal metals (Li, Be, Mg, Zn, Cd) has been calculated in the framework of the pseudopotential theory. For each twin misorientation, there appear several relative minima that require translations of adjacent grains from the coincidence position, as was found for grain boundaries in aluminium. The lowest twin energy values are obtained when atoms in the core of the boundary are able to approach a close-packed configuration, i.e. when their coordination number is maximum in a 'nearly' hard-sphere model.