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Phase diagram creation

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{% if phase_data %}

Customize Phase Diagram

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Phase data used to generate this ground state composition:

Filtering:
Hide phases more than eV/atom above the convex hull.

{% for phase in phase_data %} {% if phase.stability == 0 %} {% elif not phase.stability %} {% elif phase.stability < 0 %} {% else %} {% endif %} {% endfor %}
Use Label Composition Formation Energy Stability Action
{{0}}{{0}}{{phase.stability | floatformat:-3}}
{% endif %}

Method background

Phase diagrams

This utility uses the qhull algorithm to create phase diagrams for arbitrary regions of phase space. Depending on the dimensionality of the requested phase diagram, different plots are made.

Formation energies

The formation energies supplied to this tool were calculated using elemental reference states which are a combination of DFT total energies of elemental phases, fit to experimental formation energies (the gases, and ionic solids), corrected to remove the effects of DFT+U.

References

1. Barber, C., Dobkin, D. & Huhdanpaa, H. The quickhull algorithm for convex hulls. ACM Transactions on Mathematical Software 22, 469–483 (1996).
2. Stevanović, V., Lany, S., Zhang, X. & Zunger, A. Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies. Physical Review B 85, 115104 (2012).
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