WOBBLcopper
what is its crystal structure and how stiff is it?
OK
Fcc copper by EMT: lattice constant 3.590 A, density 9.12 g/cm3, bulk modulus 133 GPa and cohesive energy 3.52 eV per atom. Measured, the lattice constant is 3.610 A.
lattice constant
3.590 A
density
9.12 g/cm3
bulk modulus
133 GPa
cohesive energy
3.52 eV/atom
Confidence high
- passed equation of state, reference data
Simulation
Checks
| status | check | result |
|---|---|---|
| pass | equation of state | 9 volumes from -17% to +19% around the measured one bracket the minimum, and the Birch-Murnaghan fit misses them by 0.82 meV |
| pass | reference data | against measurements, lattice constant 3.59 A against 3.61 (0.6% apart); bulk modulus 133 GPa against 137 (2.9% apart); cohesive energy 3.52 eV/atom against 3.49 (0.8% apart) (the largest miss is 0.4 times EMT's typical error) |
Assumptions
- Wobbl guessed: temperature not given: assumed 25 C (298.15 K).
- Wobbl guessed: pressure not given: assumed 1 atm.
- fcc copper at 0 K with the measured shape held as the volume changes, by EMT, good to about 1.5% in lattice constant and 20% in bulk modulus.
- Zero point motion and thermal expansion are left out, which together make room temperature lattices about 0.5% larger.