Titanium Alloys

microstructure
Microstructure

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.

Protocol

The quantum mechanical description of atomic configurations required highly accurate density functional code CASTEP, 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.

 

Victor.MILMAN@3ds.com'

Victor Milman

BIOVIA, Dassault Systèmes
Senior Director of the Quantum Mechanics and Nanotechnology R&D Team, Victor Milman, Ph.D., joined BIOVIA in 1994 and currently serves as a senior fellow and manager of quantum mechanics and nanotechnology research and development team. He graduated from Moscow Institute of Physics and Technology and received his doctorate in solid state physics from The Ukrainian Academy of Sciences. His subsequent research at the Institute of Metal Physics in Kiev focused on development of first principles techniques for study of lattice properties of inorganic crystals. This work continued at the Cavendish Laboratory, Cambridge, where he was employed as a Research Associate for the SERC Collaborative Computational Project in electronic structure of solids. This activity in the group of Professor Heine and Professor Payne culminated in the public release of CASTEP, a revolutionary code for quantum-mechanical modelling of solids and surfaces. Milman further worked for a year as a visiting research fellow at the DOE Oak Ridge National Laboratory, concentrating on applications of CASTEP to physics of semiconductors, from modelling growth processes to study of extended defects. Victor Milman has 150 peer-reviewed publications with the h-index of 29, which reflects both productivity and high scientific impact of his research. His contributions include numerous conference presentations, co-supervision of doctorate students with University of Cambridge and with University College London, organization of meetings and symposia, regular refereeing of papers for the major journals in physics and chemistry.
Victor.MILMAN@3ds.com'

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