On July 11, 2017 D.S. Sineglazov, an expert in modelling with density functional method, presented the report “Modelling of magnetoelastic effect in copper beryllium alloys” at Samara Center for Theoretical Materials Science. The authors: Prof. A.V. Pokoev - head of the department of solid state physics, D.S. Sineglazov – a graduate of the master’s degree program “Condensed matter physics”.Summary:
Applying the density functional method (DF method), we solved several problems aimed at modelling of magnetoelastic effect that emerges in copper beryllium alloys after ageing of tempered alloys in static magnetic field (SMF). In particular, with the use of quantum-chemical program Orca we performed calculations of the energy of states of binary residual solid solutions of CuBe with different beryllium concentration and the energy of γ-CuBe-phase resulting at decay under external static magnetic field and without it, as well as the energy of formation of vacancies in copper. We demonstrated that energy condition of residual solid solution weakly depends on static magnetic field application while SMF application gives strong gain in energy state of γ-CuBe-phase. The obtained results agree with the experimental data on X-ray diffraction analysis of CuBe alloys aged in SMF and without it, that confirm a high quantitative content of γ-CuBe-phase, generated in SMF.