Thermodynamic stability and superconductivity of tantalum carbides from first-principles cluster expansion and isotropic Eliashberg theory

Tsuppayakorn‐aek, Prutthipong; Ektarawong, Annop; Sukmas, Wiwittawin; Alling, Björn; Bovornratanaraks, Thiti

doi:10.1016/j.commatsci.2021.111004

Cited by 7 publications

(1 citation statement)

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“…The cluster expansion (CE) method, − which uses an Ising-like effective Hamiltonian built by fitting data from density functional theory (DFT) calculation, provides a general theoretical framework to investigate configuration-dependent properties of multicomponent systems including alloyed compounds or materials with randomly distributed defects to which α-MoC 1– x belongs. The CE method has been applied to carbon-defective bulk TMCs in several previous studies, − but has never been applied to investigate vacancy properties of TMC surfaces. There has been continuous interest in applying CE-like approaches to surface problems, especially regarding the random occupation of surface sites by adsorbate species , or structural properties of bimetallic surfaces .…”

Section: Introductionmentioning

confidence: 99%

Revealing Carbon Vacancy Distribution on α-MoC_1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

Xie

Jiang

2023

J. Phys. Chem. C

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α-MoC1–x has recently attracted extensive attention in heterogeneous catalysis for its unique catalytic properties. As a nonstoichiometric material, the performance of α-MoC1–x is closely related to its intrinsic carbon vacancy, but the knowledge regarding the structural nature associated with the vacancy is still lacking. In this work, we perform a cluster expansion (CE) study to reveal the vacancy distribution on α-MoC1–x (001) and (111) surface. Considering that a large number of symmetrically distinct clusters are needed to build accurate CE models for multicomponent surface systems, we adopt the strategy of utilizing the machine-learning force field to efficiently generate thousands of training data. With the effective cluster interactions on the α-MoC1–x (001) and (111) surfaces, Monte Carlo simulations are conducted to model the surface vacancy distribution behaviors. The surface-bulk difference as well as the surface effects on configurational properties are revealed. It is found that the carbon atom tends to segregate to the topmost layer of the α-MoC1–x (001) surface and the vacancy tends to segregate to the topmost layer of the α-MoC1–x (111) surface. We also predict the structures of the topmost layer of (001) and (111) surface under the simulated reaction condition, which can provide important insights into catalyst modeling and design for α-MoC1–x -related catalytic systems. The scheme to build surface CE models developed in this work can be generally used in theoretical modeling of heterogeneous catalytic surfaces with configurational disorder.

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Section: Introductionmentioning

confidence: 99%

Revealing Carbon Vacancy Distribution on α-MoC_1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

Xie

Jiang

2023

J. Phys. Chem. C

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Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain: A case of sodium carbide with superconducting condition

Tsuppayakorn‐aek

Pluengphon

Sukmas

et al. 2023

Ceramics International

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Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters

Jiang

Yang

et al. 2023

Computational Materials Science

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Thermodynamic stability and superconductivity of tantalum carbides from first-principles cluster expansion and isotropic Eliashberg theory

Cited by 7 publications

References 75 publications

Revealing Carbon Vacancy Distribution on α-MoC_1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

Revealing Carbon Vacancy Distribution on α-MoC_1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain: A case of sodium carbide with superconducting condition

Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters

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Thermodynamic stability and superconductivity of tantalum carbides from first-principles cluster expansion and isotropic Eliashberg theory

Cited by 7 publications

References 75 publications

Revealing Carbon Vacancy Distribution on α-MoC1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

Revealing Carbon Vacancy Distribution on α-MoC1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain: A case of sodium carbide with superconducting condition

Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters

Contact Info

Product

Resources

About

Revealing Carbon Vacancy Distribution on α-MoC_1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

Revealing Carbon Vacancy Distribution on α-MoC_1–xSurfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach