Journal
PHYSICAL REVIEW LETTERS
Volume 102, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.065702
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Funding
- NSF [DMR-0427638]
- DOE INCITE
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Ab initio molecular dynamics simulations are used to solve the long-standing problem of calculating the free energies of unstable phases, such as fcc W. We find that fcc W is mechanically unstable with respect to long-wavelength shear at all temperatures considered (T > 2500 K), while the short-wavelength phonon modes are anharmonically stabilized. The calculated fcc-bcc enthalpy and entropy differences at T=3500 K (308 meV and 0.74k(B) per atom, respectively) agree well with the recent values derived from analysis of experimental data.
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