Combined Electronic Structure and Evolutionary Search Approach to Materials Design
Top Cited Papers
- 10 June 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 88 (25), 255506
- https://doi.org/10.1103/physrevlett.88.255506
Abstract
We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A number of well known and new “super alloys” are identified in this way.Keywords
This publication has 15 references indexed in Scilit:
- Rapid alloy assessmentNature, 2001
- An evolutionary approach in the combinatorial selection and optimization of catalytic materialsApplied Catalysis A: General, 2000
- Creep properties of Al3Sc and Al3(Sc, X) intermetallicsActa Materialia, 2000
- Computational Materials Science: The Era of Applied Quantum MechanicsPhysics Today, 1999
- Calculated surface segregation in transition metal alloysComputational Materials Science, 1999
- Design of a Surface Alloy Catalyst for Steam ReformingScience, 1998
- Molecular Geometry Optimization with a Genetic AlgorithmPhysical Review Letters, 1995
- Orientational ordering in mixed cyanide crystals: (NaCN(KCNPhysical Review B, 1991
- Crystal structure from one-electron theoryPhysical Review B, 1985
- Einige Strukturdaten metallischer Phasen (10)The Science of Nature, 1964