Diffusion of tungsten in chromium: Experiments and atomistic modeling

• Solute diffusion of W in Cr was measured experimentally and with atomistic modeling.
• Activation energy was 386 kJ/mol experimentally and 310–315 kJ/mol computationally.
• The agreement between these values supports a monovacancy mechanism.

The solute diffusion of tungsten at low concentrations in chromium has been investigated both by experiments and computational methods. From finite-source diffusion experiments measured with an Electron Probe Micro Analyzer at temperatures from 1526 to 1676 K, it was found that the diffusivity of tungsten in chromium follows the Arrhenius relationship D=D0exp-QRT, where the activation energy was found to be Q = 386 ± 33 kJ/mol. Diffusion of tungsten in chromium was investigated computationally with both the activation–relaxation technique (ART) and molecular dynamics (MD) using a hybrid potential. From ART, the effective diffusion activation energy was determined to be Q = 315 ± 20 kJ/mol based on a multi-frequency model for a monovacancy mechanism. From MD, the square displacement of tungsten was analyzed at temperatures between 1200 and 1700 K, and the diffusion activation energy was determined to be Q = 310 ± 18 kJ/mol. In spite of possible complications arising due to experimental compositions away from the dilute limit, the agreement between experiments and simulations falls within the calculated uncertainties, supporting a monovacancy mechanism for diffusion of tungsten in chromium.