Mix-and-Match Alloys

Minerals are usually found in nature first and then synthesized in the lab in a pure form and subjected to detailed investigations.

Pt(Cu0.67Sn0.33) has recently been discovered as a natural sample but in minute quantities.

BIOVIA Ambassador Bjoern Winkler and BIOVIA’s Victor Milman were a part of a large international consortium – Germany, Mexico, Russia, UK. The consortium came up with the methodology for producing Pt(Cu0.67Sn0.33) from elements. It devised the first complete characterization of this alloy’s structure and properties.

Experiment uses powders of pure elements. The powders are mixed, pressed into pellets and then baked in a furnace or arc melted.

The structure of this compound is simple, and Cu-Sn disorder is its fundamental characteristic.

We used BIOVIA Materials Studio CASTEP to explain properties but we first had to produce a representative structure.

The BIOVIA Materials Studio Collection for Pipeline Pilot has the right tool to generate special quasi-random structures.

We produced such structures and used them to predict the mechanical properties of this novel material.

Our results appear in the article  Synthesis and characterization of Pt(Cu0.67Sn0.33) published in the Solid State Sciences journal.


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.

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