Studying the Microstructure from First Principles
An exciting paper from a group of scientists in Japan and India, including BIOVIA’s Riichi Kuwahara, shows how to link the quantum mechanical description of metal alloys to the distribution of alloying elements in the microstructure.
What Software was used?
BIOVIA Materials Studio and BIOVIA Pipeline Pilot made this jump across size scales possible.
, which became the basis for a cluster expansion method and then phase field analysis. The system Ti–6 wt% Al–4 wt% V (Ti64) is the bread and butter of a myriad of applications, from aerospace to medical devices.
The team’s approach explains Al and V redistribution between the bulk and grain boundaries in this two-phase alloy.
Full details are in the paper “Clear evidence for element partitioning effects in a Ti–6Al–4V alloy by the first-principles phase field method” published in Journal of Physics: Condensed Matter.
Dr. Victor Milman is a BIOVIA R&D Scientific Application Director and Senior Fellow of BIOVIA Science Council. With a doctorate in solid state physics from The Ukrainian Academy of Sciences, Dr. Milman has contributed to the development of CASTEP, a revolutionary code for quantum-mechanical modeling of materials, and has over 200 peer-reviewed publications with an h-index of 44.