Publications in Scientific Journals:
P. Souvatzis, M.I. Katsnelson, S. Simak, R. Ahuja, O. Eriksson, P. Mohn:
"First-principles prediction of superplastic transition-metal alloys";
Physical Review B,
Superplastic transition metal alloys and compounds are predicted from first principles calculations. Provided
a suitable tuning of the alloying is done, materials with vanishingly low shear modulus C8 have recently been
identified among the 3d, 4d, and 5d elements if the valence electron average number is close to 4.24 (i.e.,
Ti-Ta-Nb-V-Zr-O and Ti-Nb-Ta-Zr-O alloys). The vanishingly low C8 elastic constant of these bcc alloys is,
according to the joint experimental and theoretical studies [T. Saito et al., Science 300, 464 (2003)], the crucial
material parameter that is responsible for the superplasticity.We predict here, using first principles calculations,
that superplastic alloys should also be found for alloys with drastically different valence electron concentrations,
i.e., for W-Re-, W-Tc-, Mo-Re-, Mo-Tc-, and Fe-Co-based alloys.
DOI: 10.1103/PhysRevB.70.012201 PACS number(s): 71.20.Be
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