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Sn phase transition |
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Summary:
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The phase transition between
a-Sn and
b-Sn is predicted using
MedeA-PHONON. |
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Tasks:
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Optimize bulk structures on
a-Sn and b-Sn |
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Calculate phonon dispersions
and thermodynamic functions
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Compare free energies as
functions of temperature of a-Sn and b-Sn |
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Tools |
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MedeA, InfoMaticA, VASP,
PHONON |
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Results: |
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A phase transition between
a-Sn and
b-Sn is predicted to occur at about 340 K (Within 20% of
experimental result) |
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 |
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Time to results: |
24 hours on a Pentium dual
core |
