Predicting the solid state phase diagram for glass-forming alloys of copper and zirconium

Journal of Physics. Condensed Matter : an Institute of Physics Journal
C Tang, Peter Harrowell

Abstract

The free energies of six crystal structures associated with Cu-Zr alloys-Cu (face centred cubic), Cu(2)Zr, Cu(10)Zr(7), CuZr, CuZr(2) and Zr (hexagonal close packed)-are calculated using the embedded atom potential of Mendelev et al (2009 Phil. Mag. 89 967). We find that the observed low temperature stability of the Cu(10)Zr(7) and CuZr(2) phases is not reproduced. Instead, the model predicts that the CuZr phase remains stable down to T = 0 K. This discrepancy is largely removed when the interaction potentials are cut off at a short distance, such as that used by Duan et al (2005 Phys. Rev. B 71 224208). We present evidence, however, that the cut-off distance necessary to achieve the change in phase stability results in pathological artefacts in the energetics of some crystal phases.

References

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Citations

Jul 26, 2013·The Journal of Chemical Physics·J L AragonesC Vega
Jul 28, 2016·The Journal of Chemical Physics·R E RyltsevK Yu Shunyaev
Apr 30, 2013·Nature Materials·Chunguang Tang, Peter Harrowell
Sep 7, 2020·The Journal of Chemical Physics·C Patrick RoyallThomas Speck
Mar 25, 2019·The Journal of Chemical Physics·Dan WeiPeter Harrowell
Dec 11, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·K G S H GunawardanaXueyu Song

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