Mechanical properties of random alloys from quantum mechanical simulations

(creator_code:org_t)

Berlin, Heidelberg : Springer Berlin Heidelberg, 2007
2007
Engelska.
Ingår i: Applied Parallel Computing. - Berlin, Heidelberg : Springer Berlin Heidelberg. - 9783540757542 ; , s. 510-519

Relaterad länk:: https://urn.kb.se/re...; visa fler...; https://doi.org/10.1...; visa färre...

Abstract Ämnesord

Stäng

Today, a direct determination of the mechanical properties of complex alloys from first-principles theory is not feasible. On the other hand, well established phenomenological models exist, which are suitable for an accurate description of materials behavior under various mechanical loads. These models involve a large set of atomic-level physical parameters. Unfortunately, in many cases the available parameters have unacceptably large experimental error bars. Here we demonstrate that computational modeling based on modern first-principles alloy theory can yield fundamental physical parameters with high accuracy. We illustrate this in the case of aluminum and transition metal alloys and austenitic stainless steels by computing the size and elastic misfit parameters, and the surface and stacking fault energies as functions of chemical composition.

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.