, volume 84 , issue 9 , publication number 092103

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

Andriy O. Lyakhov ¹

Artem R. Oganov ^{1, 2}

Hide authors affiliations Show authors affiliations: 2 affiliations

Department of Geosciences, and Department of Physics and Astronomy, Stony Brook University, Stony Brook 11794-2100, NY, USA |

Geology Department, Moscow State University, 119992, Moscow, Russia |

Publication type: Journal Article

Publication date: 2011-09-12

American Physical Society (APS)

Physical Review B

scimago Q1

wos Q2

SJR: 1.303

CiteScore: 6.2

Impact factor: 3.7

ISSN: 24699950, 24699969, 10980121, 1550235X

DOI: 10.1103/PhysRevB.84.092103

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Electronic, Optical and Magnetic Materials

Condensed Matter Physics

Abstract

We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based hardness model that we have augmented with bond-valence model and graph theory. These extensions enable correct description of the hardness of layered, molecular, and low-symmetry crystal structures. Applying this method to C and TiO2, we have (i) obtained a number of low-energy carbon structures with hardness slightly lower than diamond and (ii) proved that TiO2 in any of its possible polymorphs cannot be the hardest oxide, its hardness being below 17 GPa.

Found

32 citations

Oganov Artem

🥼 🤝

DSc in Chemistry, professor, professor of the Russian Academy of Sciences

405 publications, 32 067 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

5 citations

Kvashnin Alexander

🥼 🤝

DSc in Physics and Mathematics

108 publications, 6 305 citations, 35 reviews

h-index: 32

Skolkovo Institute of Science and Technology

Functional composite materials

2 citations

Sorokin Pavel

🥼 🤝

DSc in Physics and Mathematics, associate professor

200 publications, 8 152 citations, 21 reviews

h-index: 40

National University of Science & Technology (MISiS)

Institute of Microelectronics Technology and High Purity Materials of the Russian Academy of Sciences

Research interests

2D Materials

Ab initio

Computational chemistry

Condensed matter physics

Density functional theory (DFT)

Nanomaterials for biomedicine

Non-covalent Interactions

2 citations

Kabanov Artem

🥼 🤝

PhD in Physics and Mathematics

53 publications, 1 070 citations, 13 reviews

h-index: 16

Samara State Technical University

P.N. Lebedev Physical Institute of the Russian Academy of Sciences

Research interests

Carbon materials

Density functional theory (DFT)

Diffusion

Machine learning

Physical and chemical materials science

Solid State Physics

2 citations

Baimova Julia

🥼 🤝

DSc in Physics and Mathematics, professor of the Russian Academy of Sciences

127 publications, 2 604 citations, 147 reviews

h-index: 31

Institute for Metals Superplasticity Problems of the Russian Academy of Sciences

Ufa University of Science and Technology

1 citation

Blatov Vladislav

DSc in Chemistry, professor

307 publications, 14 678 citations, 90 reviews

h-index: 52

Samara State Technical University

Research interests

Databases

Materials Science

1 citation

Kvashnin Dmitry

🥼

DSc in Physics and Mathematics, associate professor

110 publications, 4 619 citations, 5 reviews

h-index: 23

Moscow Institute of Physics and Technology

Emanuel Institute of Biochemical Physics of the Russian Academy of Sciences

Pirogov Russian National Research Medical University

Mechanics of materials

1 citation

Korotin Dmitry

PhD in Physics and Mathematics

48 publications, 1 075 citations, 1 review

h-index: 15

M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences

Skolkovo Institute of Science and Technology

Research interests

Condensed matter physics

Electrics

Highly correlated electronic systems

Magnetism

Phase transitions

1 citation

Shorikov Alexey

PhD in Physics and Mathematics

73 publications, 1 200 citations, 3 reviews

h-index: 18

M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences

Ural Federal University

Research interests

Condensed matter physics

Highly correlated electronic systems

1 citation

Ying Pan

25 publications, 237 citations, 2 reviews

h-index: 8

Nanjing University of Science and Technology

Center for High Pressure Science & Technology Advanced Research

Yanshan University

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Lyakhov A. O., Oganov A. R. Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2 // Physical Review B. 2011. Vol. 84. No. 9. 092103

GOST all authors (up to 50) Copy

Lyakhov A. O., Oganov A. R. Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2 // Physical Review B. 2011. Vol. 84. No. 9. 092103

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1103/PhysRevB.84.092103

UR - https://doi.org/10.1103/PhysRevB.84.092103

TI - Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

T2 - Physical Review B

AU - Lyakhov, Andriy O.

AU - Oganov, Artem R.

PY - 2011

DA - 2011/09/12

PB - American Physical Society (APS)

IS - 9

VL - 84

SN - 2469-9950

SN - 2469-9969

SN - 1098-0121

SN - 1550-235X

ER -

BibTex

Cite this

BibTex (up to 50 authors) Copy

@article{2011_Lyakhov,

author = {Andriy O. Lyakhov and Artem R. Oganov},

title = {Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2},

journal = {Physical Review B},

year = {2011},

volume = {84},

publisher = {American Physical Society (APS)},

month = {sep},

url = {https://doi.org/10.1103/PhysRevB.84.092103},

number = {9},

pages = {092103},

doi = {10.1103/PhysRevB.84.092103}

}

Publisher

American Physical Society (APS)

Journal

Physical Review B

scimago Q1

wos Q2

SJR

1.303

CiteScore

6.2

Impact factor

3.7

ISSN

24699950 (Print)

24699969 (Electronic)

10980121 (Print)

1550235X (Electronic)

Labs

Materials Design Laboratory

Profiles

Artem R. Oganov