Global Search for Crystal Structures of Carbon under High Pressure

Takagi, Makito; Maeda, Satoshi

doi:10.1021/acsomega.0c01709

Cited by 10 publications

(7 citation statements)

References 57 publications

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“…The periodic SC‐AFIR method is also applicable to low dimensional 2D‐periodic and 1D‐periodic structures as shown in the same article 70 . Recently, an application to carbon crystal under 100 GPa pressure predicted some new high‐pressure phases 73 . Another application to CO 2 , SiO 2 , and GeO 2 crystals under atmospheric and high pressures further demonstrated its usefulness 72 …”

Section: Application Examplesmentioning

confidence: 92%

“…70 Recently, an application to carbon crystal under 100 GPa pressure predicted some new high-pressure phases. 73 Another application to CO 2 , SiO 2 , and GeO 2 crystals under atmospheric and high pressures further demonstrated its usefulness. 72…”

Section: Crystal Structure Searchmentioning

confidence: 98%

“…4,61 AFIR would also be the most versatile automated path search method. It has been successfully applied to chemical transformations of various kinds such as photoreaction, [62][63][64][65][66] enzyme reaction, [67][68][69] crystal phase transition, [70][71][72][73] surface reaction, 74,75 and carbon material synthesis reaction. 76 In addition, AFIR has been shown to be superiors to some other approaches in terms of thoroughness.…”

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confidence: 99%

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Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Maeda

Harabuchi

2021

WIREs Comput Mol Sci

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This article provides an overview on an automated reaction path search method called artificial force induced reaction (AFIR). The AFIR method induces various chemical transformations by applying force between pairs of fragments in a system. By pushing fragments from their various mutual orientations or by applying force between various fragment pairs using the AFIR method, many reaction paths can be explored systematically. In this article, the basic ideas and several different implementations are introduced first. Then, its thoroughness in the automated reaction path search is discussed with its applications to two small molecules. In the later part, its versatility is shown with discussing some previous application examples to organic reaction, organometallic catalysis, photoreaction, surface reaction, phase transition, and enzyme reaction. In addition, an attempt of predicting an idea of new synthesis method from scratch on the basis of the concept quantum chemistry‐aided retrosynthetic analysis (QCaRA) is presented, where the AFIR method was used as a reaction path search engine in QCaRA. Finally, future outlook and a comment on the GRRM program in which the AFIR method is available are given. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

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Section: Application Examplesmentioning

confidence: 92%

Section: Crystal Structure Searchmentioning

confidence: 98%

mentioning

confidence: 99%

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Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Maeda

Harabuchi

2021

WIREs Comput Mol Sci

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“…The topological approach is especially important for carbon allotropes because many of those generated in recent years are actually more or less distorted representations of already-known topologies. For example, most of the structures obtained in the latest global DFT search for low-energy and high-density carbon allotropes 7,8 have the same topologies that are already deposited in SACADA. Some other approaches, though appealing to SACADA for checking the topology of the resulted carbon networks, do not consider the topology during generation 9 .…”

Section: Introductionmentioning

confidence: 97%

High-throughput systematic topological generation of low-energy carbon allotropes

et al. 2021

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The search for new materials requires effective methods for scanning the space of atomic configurations, in which the number is infinite. Here we present an extensive application of a topological network model of solid-state transformations, which enables one to reduce this infinite number to a countable number of the regions corresponding to topologically different crystalline phases. We have used this model to successfully generate carbon allotropes starting from a very restricted set of initial structures; the generation procedure has required only three steps to scan the configuration space around the parents. As a result, we have obtained all known carbon structures within the specified set of restrictions and discovered 224 allotropes with lattice energy ranging in 0.16–1.76 eV atom−1 above diamond including a phase, which is denser and probably harder than diamond. We have shown that this phase has a quite different topological structure compared to the hard allotropes from the diamond polytypic series. We have applied the tiling approach to explore the topology of the generated phases in more detail and found that many phases possessing high hardness are built from the tiles confined by six-membered rings. We have computed the mechanical properties for the generated allotropes and found simple dependences between their density, bulk, and shear moduli.

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“…Carbon atoms can bond to each other in fascinatingly diverse ways, forming a wide range of twoand three-dimensional allotropes, amorphous phases, clusters, fullerenes and multi-layered particles that give carbon one of the most diverse ranges of chemical and physical properties among materials. [1][2][3][4][5][6][7][8] The Samara carbon database, which catalogues simulation data for these proposed structures of carbon, consists of more than five-hundred periodic configurations [9] (as of December 2021). Furthermore, the properties of these structures are often unique, such as the hardness of diamond; the electronic properties of graphene; or the high ductile strength of carbon-fibres, resulting in extensive use of carbon across a wide range of industries, from battery design to advanced optical technologies.…”

Section: Introductionmentioning

confidence: 99%

Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

Marchant

Miguel

Karasulu

et al. 2023

Preprint

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In the present work we detail how the many-body potential energy landscape of elemental carbon, as described by interatomic potentials, can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram up to high pressures. We present a comparison of four interatomic potential models: Tersoff, EDIP, GAP-20 and its recently updated version, GAP-20U. Our evaluation is focused on their macroscopic properties, particularly on their melting transition and on identifying thermodynamically stable solid structures up to at least 100 GPa. The studied models all form graphite structures upon freezing at lower pressure, then the diamond structure as the pressure increases. In the cases of the Tersoff, EDIP and GAP-20U potentials we were able to locate the transition between these phases. We placed particular focus on the state-of-the-art machine-learned models, the GAP-20 and GAP-20U, and calculated their phase diagrams up to 1 and 0.1 TPa, respectively, to evaluate their predictive capabilities well outside of the models’ fitting range. The phase diagrams of the GAP models showed remarkably good agreement with the experimental phase diagram up to 200 GPa. However, we found that the accuracy of the models’ descriptions of graphite was adversely affected by the relative stability of phases with incorrect layer spacing. By adding a suitable selection of graphite structures to the GAP training set and re-training the model, we have derived an improved model — referred to as the GAP-20U+gr — that suppresses erroneous local minima in the graphitic energy landscape. At extreme high pressure nested sampling identified two novel stable solid structures in the GAP-20 model, a strained diamond structure above 270 GPa and a strained hexagonal-close-packed structure above 890 GPa. However, the stability of these two phases were not confirmed by DFT calculations, highlighting potential routes to further improve the GAP model.

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Global Search for Crystal Structures of Carbon under High Pressure

Cited by 10 publications

References 57 publications

Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

High-throughput systematic topological generation of low-energy carbon allotropes

Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

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