A high-throughput search for new ternary superalloys

ORAL

Abstract

In 2006 an unexpected new superalloy, Co$_{3}$[Al, W], was discovered[1]. The new alloy is a cobalt-based alloy, in contrast to conventional superalloys which are nickel-based. Inspired by this new discovery, we performed first-principles calculations to explore many more potential superalloys. Searching through 2224 ternary metallic systems of the form A$_{3}$[B$_{0.5}$C$_{0.5}$], where A = Ni/Co/Fe and [B, C] = all binary combinations of 40 different elements chosen from the periodic table, we found 175 new systems that are better than the Co$_{3}$[Al, W] superalloy. 75 of these systems are brand new--- They have never been reported in experimental literature. Our results show that, in general, 1) Ni-based superalloys are more thermodynamically stable than Co- or Fe-based ones; 2) Co-based alloys have better bulk modulus than Ni- or Fe-based ones. Our results are also in agreement with the current experimental literature where they overlap. The 75 new candidates found in this work contain potential superalloys and are good candidates for performing further experiments.\\ {\tiny \raggedright {\footnotesize [1] Sato $et$, $al$., ``Cobalt-base high temperature alloys. Science 2006; 312 (5770):90-1."} \\ }

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Authors

  • Chandramouli Nyshadham

    Brigham Young University, Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA.

  • Scott D. Bergesen

    Santa Fe Institute, Arizona State University, Department of Physics and Center for Biological Physics, Arizona State University, Brigham Young University Department of Physics and Astronomy, Brigham Young University, Utah Valley University, Dixie State College, Advisor, Student, Massachusetts Institute of Technology, Thomas Jefferson National Accelerator Laboratory, Colorado College, United States Air Force Academy, Georgia Institute of Technology, Utah State University, Brigham Young University - Idaho, Utah State University- Logan, National Institute of Standards and Technology, Humboldt State University, UC Santa Cruz, Institut de Chimie des Substances Naturelles, Arizona State Univ, University of Colorado at Colorado Springs, National Jewish Health, Department of Physics, The University of Texas at Austin, Department of Physics, New Mexico State University, U. S. Air Force Academy, Brigham Young Univ - Provo, University of New South Wales, University of Texas, University of Warwick, University of Louisiana, Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA., Center for Materials Genomics, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Ca, Duke University, Durham, North Carolina., Brigham Young University -- Provo, Utah, General Atomics -- San Diego, California, Department of Mathematics, University of British Columbia, Department of Physics, Arizona State University, UC Riverside, UMASS, STScI, NOAO, UT Austin, Texas A&M, Arizona State Univeristy, New Mexico State Univ, Los Alamos National Laboratory, Colorado State Univ, Department of Physics, Oregon State University, Colorado School of Mines, University of Alaska, Fairbanks, The Peac Institute of Multiscale Modeling, UNSW Canberra

  • Scott D. Bergesen

    Santa Fe Institute, Arizona State University, Department of Physics and Center for Biological Physics, Arizona State University, Brigham Young University Department of Physics and Astronomy, Brigham Young University, Utah Valley University, Dixie State College, Advisor, Student, Massachusetts Institute of Technology, Thomas Jefferson National Accelerator Laboratory, Colorado College, United States Air Force Academy, Georgia Institute of Technology, Utah State University, Brigham Young University - Idaho, Utah State University- Logan, National Institute of Standards and Technology, Humboldt State University, UC Santa Cruz, Institut de Chimie des Substances Naturelles, Arizona State Univ, University of Colorado at Colorado Springs, National Jewish Health, Department of Physics, The University of Texas at Austin, Department of Physics, New Mexico State University, U. S. Air Force Academy, Brigham Young Univ - Provo, University of New South Wales, University of Texas, University of Warwick, University of Louisiana, Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA., Center for Materials Genomics, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Ca, Duke University, Durham, North Carolina., Brigham Young University -- Provo, Utah, General Atomics -- San Diego, California, Department of Mathematics, University of British Columbia, Department of Physics, Arizona State University, UC Riverside, UMASS, STScI, NOAO, UT Austin, Texas A&M, Arizona State Univeristy, New Mexico State Univ, Los Alamos National Laboratory, Colorado State Univ, Department of Physics, Oregon State University, Colorado School of Mines, University of Alaska, Fairbanks, The Peac Institute of Multiscale Modeling, UNSW Canberra

  • Scott D. Bergesen

    Santa Fe Institute, Arizona State University, Department of Physics and Center for Biological Physics, Arizona State University, Brigham Young University Department of Physics and Astronomy, Brigham Young University, Utah Valley University, Dixie State College, Advisor, Student, Massachusetts Institute of Technology, Thomas Jefferson National Accelerator Laboratory, Colorado College, United States Air Force Academy, Georgia Institute of Technology, Utah State University, Brigham Young University - Idaho, Utah State University- Logan, National Institute of Standards and Technology, Humboldt State University, UC Santa Cruz, Institut de Chimie des Substances Naturelles, Arizona State Univ, University of Colorado at Colorado Springs, National Jewish Health, Department of Physics, The University of Texas at Austin, Department of Physics, New Mexico State University, U. S. Air Force Academy, Brigham Young Univ - Provo, University of New South Wales, University of Texas, University of Warwick, University of Louisiana, Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA., Center for Materials Genomics, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Ca, Duke University, Durham, North Carolina., Brigham Young University -- Provo, Utah, General Atomics -- San Diego, California, Department of Mathematics, University of British Columbia, Department of Physics, Arizona State University, UC Riverside, UMASS, STScI, NOAO, UT Austin, Texas A&M, Arizona State Univeristy, New Mexico State Univ, Los Alamos National Laboratory, Colorado State Univ, Department of Physics, Oregon State University, Colorado School of Mines, University of Alaska, Fairbanks, The Peac Institute of Multiscale Modeling, UNSW Canberra

  • Scott D. Bergesen

    Santa Fe Institute, Arizona State University, Department of Physics and Center for Biological Physics, Arizona State University, Brigham Young University Department of Physics and Astronomy, Brigham Young University, Utah Valley University, Dixie State College, Advisor, Student, Massachusetts Institute of Technology, Thomas Jefferson National Accelerator Laboratory, Colorado College, United States Air Force Academy, Georgia Institute of Technology, Utah State University, Brigham Young University - Idaho, Utah State University- Logan, National Institute of Standards and Technology, Humboldt State University, UC Santa Cruz, Institut de Chimie des Substances Naturelles, Arizona State Univ, University of Colorado at Colorado Springs, National Jewish Health, Department of Physics, The University of Texas at Austin, Department of Physics, New Mexico State University, U. S. Air Force Academy, Brigham Young Univ - Provo, University of New South Wales, University of Texas, University of Warwick, University of Louisiana, Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA., Center for Materials Genomics, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Ca, Duke University, Durham, North Carolina., Brigham Young University -- Provo, Utah, General Atomics -- San Diego, California, Department of Mathematics, University of British Columbia, Department of Physics, Arizona State University, UC Riverside, UMASS, STScI, NOAO, UT Austin, Texas A&M, Arizona State Univeristy, New Mexico State Univ, Los Alamos National Laboratory, Colorado State Univ, Department of Physics, Oregon State University, Colorado School of Mines, University of Alaska, Fairbanks, The Peac Institute of Multiscale Modeling, UNSW Canberra