Ab initio modeling of the grain boundary formation energy in BCC iron

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First-principles modeling of the grain boundary Σ5 bcc iron are carried out by WIEN2k code. Optimal parameters and the grain boundary formation energy for the two tilt angles are calculated.

First-principles modeling, bcc iron, grain boundary

Короткий адрес: https://sciup.org/147158759

IDR: 147158759

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