Towards understanding the dissolving behaviors of oxygen at finite temperature in Au and Ag: First-principles total energy and phonon spectrum calculations

By first-principles total energy and vibration spectrum calculations, we predict the impurity oxygen (O) dissolving behaviors at-finite temperature in Au and Ag. The temperature effect is considered by the lattice expansion and phonon vibration energy. An O atom is invariably preferable to stay at the tetrahedral interstitial site rather than the octahedral interstitial site over the whole temperature regime 200–1200 K in two metals. The O...