Vasyl O. Kharchenko, Dmitrii O. Kharchenko
Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Cases of BCC and HCP structures are considered. Optimal values of the lattice constant together with structural relation $c/a$ for the HCP crystals are obtained. Critical value for the niobium concentration which corresponds to the structural transformation HCP->BCC at zero temperature in alloys Zr-Nb is defined. Densities of states for two different structures with niobium concentrations 12.5% and 25% which have HCP and BCC structures, accordingly, are studied.
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http://arxiv.org/abs/1206.7035
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