NiAl is a very promising high temperature material but it is brittle at low temperatures.
We present ab-initio calculations of the influence of chromium impurities on the mechanical behaviour of NiAl, because chromium alloying is believed to improve the ductility of NiAl. By a supercell approach we derived ideal cleavage energies and γ surfaces in main slip directions for both, pure NiAl and NiAl(Cr). Based on these data the dislocation core structure and Peierls' barrier for the slips at the most important (110) glide plane are calculated in terms of the Peierls-Nabarro dislocation model with general restoring forces. The changes in dislocation properties due to Cr additions are discussed.

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1. Materials properties from ab initio approaches