THEORY DEPARTMENT
Fritz Haber Institute of the Max Planck Society

Theory Seminars

Accelerating Alloy Design and Development using First Principles Calculations
Speaker: Dr. Pamir S. Alpay
 UConn IPB/Tech Park, General Electric Professor in Advanced Manufacturing, Materials Science & Engineering Dept., University of Connecticut, USA
Time:Thursday, 25th July 2019, 2:15 PM
Location: Richard-Willst├Ątter-Haus, Faradayweg 10,14195 Berlin
Organized: TH
Abstract: Recent materials genomics or informatics initiatives seek to accelerate materials discovery through the use of computations across length and time scales, supported by judicious experimental work. Such efforts typically start at the atomistic level to describe fundamental phenomena related to electronic and/or atomic interactions. Here, we will examine three applications of first principles and ab initio thermodynamics based methods in understanding point defect stabilities and chemistry in Ti, surface structure of Ti in the presence of oxygen, hydrogen, and nitrogen, and the initial stages of Guinier-Preston zone formation in Al-Cu and Al-Ag alloys. In addition to these three classical metallurgical problems, we apply similar quantum mechanical tools to describe solid solution strengthening in Al alloys. We will show in this talk that careful application of atomistic models can be an invaluable tool in customizing, or entirely replacing, existing metallic alloys, polymers, and ceramics which were developed based on trial-and-error approaches in the past century.

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