Computational prediction of new auxetic materials

John Dagdelen, Joseph Montoya, Maarten de Jong and Kristin Persson ()
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John Dagdelen: Lawrence Berkeley National Laboratory
Joseph Montoya: Lawrence Berkeley National Laboratory
Maarten de Jong: Lawrence Berkeley National Laboratory
Kristin Persson: Lawrence Berkeley National Laboratory

Nature Communications, 2017, vol. 8, issue 1, 1-8

Abstract: Abstract Auxetics comprise a rare family of materials that manifest negative Poisson’s ratio, which causes an expansion instead of contraction under tension. Most known homogeneously auxetic materials are porous foams or artificial macrostructures and there are few examples of inorganic materials that exhibit this behavior as polycrystalline solids. It is now possible to accelerate the discovery of materials with target properties, such as auxetics, using high-throughput computations, open databases, and efficient search algorithms. Candidates exhibiting features correlating with auxetic behavior were chosen from the set of more than 67 000 materials in the Materials Project database. Poisson’s ratios were derived from the calculated elastic tensor of each material in this reduced set of compounds. We report that this strategy results in the prediction of three previously unidentified homogeneously auxetic materials as well as a number of compounds with a near-zero homogeneous Poisson’s ratio, which are here denoted “anepirretic materials”.

Date: 2017
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DOI: 10.1038/s41467-017-00399-6

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