The structure and thermodynamics of pure amorphous Cu is studied with molecular dynamics, Monte Carlo and quasi-harmonic calculations using the embedded atom method. The pair distribution function, atomic volume, thermal expansion, enthalpy, entropy, and Gibbs free energy are calculated for the cyrstalline, liquid and amorphous phases. The glass transition temperature of the amorphous phase is found to be approximately 400 K (∼ 0.3 Tm). The free energy difference between the amorphous and supercooled liquid phases was determined to be at most 0.01 eV per atom. The free energy of the liquid and crystalline phases in our calculation is found to agree within 0.4% of experiment over the temperature range 400-2200 K. The free energy of the glass is found to be fairly well described by the simple Turnbull model. This is the first atomic-level calculation of the free energy of a metallic glass.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Materials Chemistry