Coupling between bulk thermal defects and surface segregation dynamics

Li, Jonathan; Zhang, Siming; Li, Chaoran; Zhu, Yaguang; Boscoboinik, J. Anibal; Tong, Xiao; Sadowski, Jerzy; Wang, Guofeng; Zhou, Guangwen

doi:10.1103/physrevb.104.085408

Cited by 6 publications

(3 citation statements)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…When n + m = 16, the total atomic configuration is 2 16 = 65536, and the computational cost for investigating all configurations might be large at the DFT level. We thus remove the equivalent configurations by considering the translational, rotational, and inversion symmetry, and found 7279 configurations to be investigated.…”

Section: Computational Details a First-principles Calculationsmentioning

confidence: 99%

“…In contrast, the Au-rich structures can accommodate the smaller Cu layers, and form the L1 0 structure. More recently, the surface morphology of Cu-Au solid solutions and Cu 3 Au(100) have been investigated by Liu et al [15] and Li et al [16], respectively.…”

Section: Introductionmentioning

confidence: 99%

“…In the present work, we explore the stable structures of 2D Cu-Au by assuming the hexagonal structure including 16 atoms in the unit cell, i.e., 4 × 4 supercell. These systems have a vast amount of configurations for the atomic species (2 16 ), so that the structure optimization of all configurations is a difficult issue. We use the Bayesian optimization (BO) approach to search for the lowest formation energy configuration, and find that the optimized structure exhibits the hexagonal lattice of a hexagonal ring of Cu atoms containing one Au atom, which may be difficult to speculate from the L1 0 structure that is the lowest formation energy structure of 3D CuAu.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Ono¹

2022

Preprint

View full text Add to dashboard Cite

The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization framework combined with the density-functional theory approach to determine the stable configuration of atomic species on a hexagonal plane. We show that the optimized structure of 2D Cu-Au exhibits the hexagonal lattice of a hexagonal ring of Cu atoms containing one Au atom, where the number of the Cu atoms is larger than that of the Au atoms in the unit cell, which is difficult to speculate from the atomic distribution of CuAu in the L10 structure. We also show that 2D Cu-X with X = Be, Zn, and Pd have hexagonal or elongated rings containing different atoms in the unit cell. Based on the binary Lennard-Jones model, we propose that such structures can appear for weakly-bonded systems located in between the phase-separated and strongly-bonded systems with the interatomic interaction energy between different species.

show abstract

Section: Computational Details a First-principles Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Ono¹

2022

Preprint

View full text Add to dashboard Cite

show abstract

Effect of surface stoichiometry on initial oxidation of intermetallic alloys

Xie,

Cai,

Zhou

2024

Applied Surface Science

View full text Add to dashboard Cite

Atomic-Scale Visualization of Surface Segregation and Ordering of Pt in a Dilute Cu(Pt) Alloy under a Hydrogen Atmosphere

Liang,

Wu,

Sun

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

Surface segregation is a common phenomenon in alloys exposed to reactive atmospheres, yet the atomic mechanisms underlying surface structure and composition dynamics remain largely unexplored. Using a combination of environmental transmission electron microscopy observations and atomistic modeling, here we report the surface segregation process of Pt atoms in a dilute Pt(Cu) alloy and determine the distribution of Pt atoms at both atomically flat and stepped surfaces of the Pt(Cu) alloy at elevated temperatures and in a hydrogen gas atmosphere. Through directly probing Pt segregation, we find that Pt atoms segregated on the (100) surface exhibit a p(2 × 2) ordering, with ∼25% Pt occupancy. In contrast, on the stepped (410) surface, hydrogen adsorption induces Pt segregation, initially occurring at the step edges, which then expands to the terrace sites upon increased hydrogen coverage, resulting in an ordered distribution of segregated Pt atoms with ∼22% occupancy. These observations offer mechanistic insights into the structure and composition dynamics of the topmost atomic layer of the alloy in response to environmental stimuli and hold practical implications for the design and optimization of catalysts based on Pt group metals.

show abstract

Coupling between bulk thermal defects and surface segregation dynamics

Cited by 6 publications

References 61 publications

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Effect of surface stoichiometry on initial oxidation of intermetallic alloys

Atomic-Scale Visualization of Surface Segregation and Ordering of Pt in a Dilute Cu(Pt) Alloy under a Hydrogen Atmosphere

Contact Info

Product

Resources

About