Accession Number:

AD1031885

Title:

SUSTAINABLE ALLOY DESIGN: SEARCHING FOR RARE EARTH ELEMENT ALTERNATIVES THROUGH CRYSTAL ENGINEERING

Descriptive Note:

Technical Report,15 Nov 2012,14 Nov 2015

Corporate Author:

Iowa State University Ames United States

Personal Author(s):

• Rajan,K.
• Sinnott,,S.
• Saxena,S.
• LeBeau,J.

Report Date:

2016-02-26

Pagination or Media Count:

57.0

Abstract:

The objective of this project was to identify new chemical substitutions for rare earth elements in high temperature alloys via an informatics based alloy design strategy that captures the rational materials design strategy by integrating atomistic and multi-scale modeling with unique synthesis and characterization experiments under extreme pressure temperature conditions. We have successfully achieved the primary goal of this project by identifying 29 new rare earth free Co-based and Ni-based superalloys. This provides for the first time a pathway for searching and identifying elemental substitutions in alloy design that now offers a means for significantly enhancing the acceleration of new critical element substitutions. This BRI sponsored project has also established a new data driven methodology tracking the collective influence of the multiple attributes of alloying elements on both thermodynamic and mechanical properties of metal alloys. The search for elemental substitutions andor additions needed to refine metal alloy compositions and enhance their properties is a classical problem in metallurgical alloy design. A major transformative result from this project is that we have for the first time established a unified mathematical formalism for identifying the pathways of chemical design of alloys that can simultaneously capture the complexity of interactions with thermodynamics, crystal structure and microstructure.

Descriptors:

• superalloys
• RARE EARTH ELEMENTS
• high temperature
• chemical compounds
• material modeling
• elastic properties
• density functional theory
• bulk modulus
• molecular dynamics simulations
• crystal structure
• mechanical properties
• high pressure
• COMPUTATIONAL INFORMATICS

Subject Categories:

• Metallurgy and Metallography

Distribution Statement:

APPROVED FOR PUBLIC RELEASE