Shed light on new growth pattern in rapid solidified Ta metal: MD simulation, DFT calculation and CALYPSO search

Jiang, Yuanqi; Lv, Jian; He, Weixian; Peng, Ping

doi:10.1016/j.vacuum.2023.112423

Cited by 4 publications

(2 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The structures of the Zr-terminated diamond (100) surface were performed by surface reconstruction prediction method, as implemented in the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) code. , The approach required only chemical compositions of given compounds to predict stable or metastable structures at certain external conditions for nanoparticles or clusters, two-dimensional layers, surface reconstructions, and bulk crystals. − The Particle Swarm Optimization (PSO) method can symmetrically limit the generation of random structures, reducing the search space and increasing the diversity of structures. The diversity of the structures can be ensured by adjusting the proportion of random structures introduced in each generation.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Study of a Zirconium-Terminated Diamond (100) Surface with Promising Negative Electron Affinity and Surface Stability

Sun,

Cui,

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

Chemical modification of diamond surfaces generates a negative electron affinity (NEA), which shows great potential in realizing electron emission. In this study, zirconium (Zr) termination on clean and oxidized diamond (100) surfaces is theoretically proposed by using the structure prediction method, and electronic properties of these predicted surfaces are investigated by first-principles calculations. On the oxidized surfaces, the adsorption energy at 0.25 monolayer (ML) Zr coverage reaches a high value of −10.42 eV, further confirmed by the largest integrated crystal orbital Hamiltonian population value of 6.61 eV. For clean and oxidized diamond (100) surfaces, the largest NEA values at 0.25 ML Zr coverage are −3.75 eV and −3.45 eV, respectively. The dynamic stability of these surface structures is demonstrated by calculating phonon dispersion curves. Furthermore, ab initio molecular dynamics simulations confirm the high thermal stability of the oxidized diamond surface. Therefore, these results indicate that Zr-terminated diamond (100) surfaces possess good thermal stability and higher NEA, making them promising candidate materials for electron emission applications.

show abstract

Section: Methodsmentioning

confidence: 99%

First-Principles Study of a Zirconium-Terminated Diamond (100) Surface with Promising Negative Electron Affinity and Surface Stability

Sun,

Cui,

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…[ 145 ] Alkaline metal, alkaline earth metal, and transition metal clusters, including Li, Na, Mg, Ag, and Ta, were also investigated (Figure 20b). [ 146–152 ] Ju et al studied the structure and stability of neutral and charged (FeO) n ( n = 1–8) clusters using the CALYPSO code (Figure 20c) and proposed two most stable geometries, (FeO) 5 and (FeO) 4 −/+ cluster. [ 153 ] Multicomponent metal and nonmetal clusters were also widely studied.…”

Section: Introduction To Existing Cluster Search Methodsmentioning

confidence: 99%

Intelligent Structure Searching and Designs for Nanoclusters: Effective Units in Atomic Manufacturing

Gao,

Zhao,

Chang

et al. 2024

Advanced Intelligent Systems

View full text Add to dashboard Cite

Clusters, an aggregation of several to thousands of atoms, molecules, or ions, are the building blocks of novel functional materials by atomic manufacturing and exhibit excellent applications in catalysis, quantum information, and nanomedicine. The evolution of cluster structures has been studied for many years. Many effective structural search methods, such as genetic algorithm, basin‐hopping, and so on, have been developed. However, the efficient execution of these methods relies on precise energy calculators, such as density functional theory (DFT) calculations. Up to now, limited by computational methods and capabilities, the researches mainly focus on free‐standing clusters, which are different from clusters in practical applications. Recently, the rapid development of big data‐driven machine learning is expected to replace DFT for high‐precision large‐scale computing. In this review, the present cluster search methods and challenges currently faced have been summarized. It is proposed that the development of artificial intelligence has the potential to solve some practical problems including the structural and properties evolution of clusters in complex environment, causing revolutionary developments in the fields of catalysis, quantum information, and nanomedicine based on clusters.

show abstract

The influence of engineering strain rates on the atomic structure, crack propagation and cavitation formation in Al based metallic glass

Jiang,

Peng

2023

Journal of Materials Research and Technology

View full text Add to dashboard Cite

Shed light on new growth pattern in rapid solidified Ta metal: MD simulation, DFT calculation and CALYPSO search

Cited by 4 publications

References 50 publications

First-Principles Study of a Zirconium-Terminated Diamond (100) Surface with Promising Negative Electron Affinity and Surface Stability

First-Principles Study of a Zirconium-Terminated Diamond (100) Surface with Promising Negative Electron Affinity and Surface Stability

Intelligent Structure Searching and Designs for Nanoclusters: Effective Units in Atomic Manufacturing

The influence of engineering strain rates on the atomic structure, crack propagation and cavitation formation in Al based metallic glass

Contact Info

Product

Resources

About