skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Computational prediction of new auxetic materials

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”.

Authors:
 [1];  [1];  [1];  [2]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1399000
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING

Citation Formats

Dagdelen, John, Montoya, Joseph, de Jong, Maarten, and Persson, Kristin. Computational prediction of new auxetic materials. United States: N. p., 2017. Web. doi:10.1038/s41467-017-00399-6.
Dagdelen, John, Montoya, Joseph, de Jong, Maarten, & Persson, Kristin. Computational prediction of new auxetic materials. United States. doi:10.1038/s41467-017-00399-6.
Dagdelen, John, Montoya, Joseph, de Jong, Maarten, and Persson, Kristin. Tue . "Computational prediction of new auxetic materials". United States. doi:10.1038/s41467-017-00399-6. https://www.osti.gov/servlets/purl/1399000.
@article{osti_1399000,
title = {Computational prediction of new auxetic materials},
author = {Dagdelen, John and Montoya, Joseph and de Jong, Maarten and Persson, Kristin},
abstractNote = {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”.},
doi = {10.1038/s41467-017-00399-6},
journal = {Nature Communications},
number = 1,
volume = 8,
place = {United States},
year = {2017},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Elastic anisotropy and extreme Poisson’s ratios in single crystals
journal, November 2010


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Poisson's ratio and modern materials
journal, October 2011

  • Greaves, G. N.; Greer, A. L.; Lakes, R. S.
  • Nature Materials, Vol. 10, Issue 11
  • DOI: 10.1038/nmat3134

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011

  • Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
  • Chemistry of Materials, Vol. 23, Issue 15
  • DOI: 10.1021/cm200949v

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015


Average Poisson’s ratio for crystals. Hexagonal auxetics
journal, January 2013


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


On the origin of auxetic behaviour in the silicate α-cristobalite
journal, January 2005

  • Grima, Joseph N.; Gatt, Ruben; Alderson, Andrew
  • Journal of Materials Chemistry, Vol. 15, Issue 37
  • DOI: 10.1039/b508098c

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds
journal, October 2016

  • de Jong, Maarten; Chen, Wei; Notestine, Randy
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep34256

A systematic typology for negative Poisson's ratio materials and the prediction of complete auxeticity in pure silica zeolite JST
journal, January 2015

  • Siddorn, M.; Coudert, F. -X.; Evans, K. E.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 27
  • DOI: 10.1039/C5CP01168J

Charting the complete elastic properties of inorganic crystalline compounds
journal, March 2015

  • de Jong, Maarten; Chen, Wei; Angsten, Thomas
  • Scientific Data, Vol. 2, Issue 1
  • DOI: 10.1038/sdata.2015.9

Structural stability and lattice dynamics of SiO 2 cristobalite
journal, August 2008


Molecular network design
journal, September 1991

  • Evans, K. E.; Nkansah, M. A.; Hutchinson, I. J.
  • Nature, Vol. 353, Issue 6340
  • DOI: 10.1038/353124a0

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


An analytical model for producing negative Poisson’s ratios and its application in explaining off-axis elastic properties of the NAT-type zeolites
journal, October 2007


Auxetic mechanics of crystalline materials
journal, August 2010


Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule
journal, September 1994

  • Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.
  • Physics and Chemistry of Minerals, Vol. 21, Issue 5
  • DOI: 10.1007/BF00202091

Ab initio calculations of ideal tensile strength and mechanical stability in copper
journal, February 2004


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

The anisotropy of Young's modulus, shear modulus and Poisson's ratio in cubic materials
journal, February 1971


Natrolite: A zeolite with negative Poisson’s ratios
journal, April 2007

  • Grima, Joseph N.; Gatt, Ruben; Zammit, Victor
  • Journal of Applied Physics, Vol. 101, Issue 8
  • DOI: 10.1063/1.2718879

Negative Poisson's ratios as a common feature of cubic metals
journal, March 1998

  • Baughman, Ray H.; Shacklette, Justin M.; Zakhidov, Anvar A.
  • Nature, Vol. 392, Issue 6674
  • DOI: 10.1038/32842

Auxetic mechanical metamaterials
journal, January 2017


Further Investigation of the Stabilization of beta-Cristobalite
journal, January 1994


On the role of rotating tetrahedra for generating auxetic behavior in NAT and related systems
journal, October 2008


AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012


Do Zeolites Have Negative Poisson’s Ratios?
journal, December 2000


Understanding of large auxetic properties of iron-gallium and iron-aluminum alloys
journal, July 2010

  • Zhang, Yan-ning; Wu, Ru-qian; Schurter, Holly M.
  • Journal of Applied Physics, Vol. 108, Issue 2
  • DOI: 10.1063/1.3445269

An alternative explanation for the negative Poisson's ratios in α-cristobalite
journal, May 2006

  • Grima, Joseph N.; Gatt, Ruben; Alderson, Andrew
  • Materials Science and Engineering: A, Vol. 423, Issue 1-2
  • DOI: 10.1016/j.msea.2005.08.230

Elasticity of agr-Cristobalite: A Silicon Dioxide with a Negative Poisson's Ratio
journal, July 1992


Foam Structures with a Negative Poisson's Ratio
journal, February 1987


The ?-? phase transition in AlPO4 cristobalite: Symmetry analysis, domain structure and transition dynamics
journal, May 1994

  • Hatch, DorianM.; Ghose, Subrata; Bjorkstam, JohnL.
  • Physics and Chemistry of Minerals, Vol. 21, Issue 1-2
  • DOI: 10.1007/BF00205217

The structures of the β-cristobalite phases of SiO 2 and AlPO 4
journal, June 1975


Anomalous elastic properties in stishovite
journal, January 2015

  • Azzopardi, K. M.; Brincat, J. P.; Grima, J. N.
  • RSC Advances, Vol. 5, Issue 12
  • DOI: 10.1039/C4RA12072H

On the atomic level deformations in the auxetic zeolite natrolite
journal, March 2008

  • Gatt, Ruben; Zammit, Victor; Caruana, Christian
  • physica status solidi (b), Vol. 245, Issue 3
  • DOI: 10.1002/pssb.200777703

Zur Struktur von Cristobalit GeO2 Kurze Mitteilung
journal, January 1971

  • Seifert, K. J.; Nowotny, H.; Hauser, E.
  • Monatshefte f�r Chemie, Vol. 102, Issue 4
  • DOI: 10.1007/BF00909925

The thermodynamic scale of inorganic crystalline metastability
journal, November 2016

  • Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
  • Science Advances, Vol. 2, Issue 11
  • DOI: 10.1126/sciadv.1600225

Preparation, phase transition and thermal expansion studies on low-cristobalite type Al1−xGaxPO4 (x=0.0, 0.20, 0.50, 0.80 and 1.00)
journal, November 2003


Three decades of auxetic polymers: a review
journal, January 2015


Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013


Negative poisson’s ratio in single-layer black phosphorus
journal, August 2014

  • Jiang, Jin-Wu; Park, Harold S.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5727

    Works referencing / citing this record:

    Extreme negative mechanical phenomena in the zinc and cadmium anhydrous metal oxalates and lead oxalate dihydrate
    journal, September 2019


    Extreme negative mechanical phenomena in the zinc and cadmium anhydrous metal oxalates and lead oxalate dihydrate
    journal, September 2019