Advances in Structure Prediction of Lanthanides and Actinides with Genetic Algorithms

Book · Thu Oct 01 04:00:00 EDT 2020

OSTI ID:1828271

Shields, Ashley ^[1]

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1. ORNL

Computationally guided materials discovery has advanced significantly in the past two decades. Recent developments of widely available genetic algorithm-based structure prediction software in the past 10+ years has led to increased use of this methodology in the discovery and design of new materials. Owing to the computational challenges of treating f-block elements and computationally expensive methods for structure prediction, the discovery of new phases of lanthanide and actinide materials has been particularly challenging. With advancements in the development of genetic algorithms for structure prediction and the continuing improvement of high-performance computing resources, genetic algorithms provide a tractable method to find new stable phases of materials at high pressure or to search a large phase space for unknown compounds. Genetic algorithms have already been applied to the successful identification of novel lanthanide and actinide materials, as well as the prediction of unusual material properties in new phases that make promising synthetic targets.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE; USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1828271
• Country of Publication: United States
• Language: English