Effective Lennard–Jones potential for cubic metals in the frame of embedded atom model

Avinc, A.; Dimitrov, V. I.

doi:10.1016/s0927-0256(98)00091-3

Cited by 12 publications

(4 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To further understand the wetting properties of LM on varied substrates, we first conducted molecular dynamics (MD) simulations. The Lennard-Jones (LJ) [35,[60][61][62] and adaptive intermolecular reactive bond order potentials [63][64][65] were used for metal atoms and carbon, respectively. As the interactions between metal atoms and sp 2 -hybrid C could not be accurately described by the original LJ potentials, we fitted them by an ab initio method in Note S1 (Supporting Information) and used the geometric model for fitting in Figures S4-S7 (Supporting Information).…”

Section: Simulation Of the Transfer Mechanismmentioning

confidence: 99%

Transferring Liquid Metal to form a Hybrid Solid Electrolyte via a Wettability‐Tuning Technology for Lithium‐Metal Anodes

Cai

Zhang

et al. 2022

Advanced Materials

View full text Add to dashboard Cite

Integrating solid‐state electrolyte (SSE) into Li‐metal anodes has demonstrated great promise to unleash the high energy density of rechargeable Li‐metal batteries. However, fabricating a highly cyclable SSE/Li‐metal anode remains a major challenge because the densification of the SSE is usually incompatible with the reactive Li metal. Here, a liquid‐metal‐derived hybrid solid electrolyte (HSE) is proposed, and a facile transfer technology to construct an artificial HSE on the Li metal is reported. By tuning the wettability of the transfer substrates, electron‐ and ion‐conductive liquid metal is sandwiched between electron‐insulating and ion‐conductive LiF and oxides to form the HSE. The transfer technology renders the HSE continuous, dense, and uniform. The HSE, having high ion transport, electron shut‐off, and mechanical strength, makes the composite anode deliver excellent cyclability for over 4000 h at 0.5 mA cm−2 and 1 mAh cm−2 in a symmetrical cell. When pairing with LiFePO4 and sulfur cathodes, the HSE‐coated Li metal dramatically enhances the performance of full cells. Therefore, this work demonstrates that tuning the interfacial wetting properties provides an alternate approach to build a robust solid electrolyte, which enables highly efficient Li‐metal anodes.

show abstract

Section: Simulation Of the Transfer Mechanismmentioning

confidence: 99%

Transferring Liquid Metal to form a Hybrid Solid Electrolyte via a Wettability‐Tuning Technology for Lithium‐Metal Anodes

Cai

Zhang

et al. 2022

Advanced Materials

View full text Add to dashboard Cite

show abstract

“…The dynamic properties of gold clusters in the catalytic reaction are also important, − but systematic research studies are still lacking. There may be two reasons for this: (1) Ab initio simulation of gold clusters is accurate but very time-consuming; (2) on the other hand, although quasi-classical dynamics simulation is fast and many works on the analytical potential energy surfaces (PESs) for gold − have been published, many of these analytical PESs are not accurate enough in studying dynamic properties of gold clusters as they do not take correct many-body effects into consideration. The need to build an accurate PES becomes urgent due to the reasons mentioned above.…”

Section: Introductionmentioning

confidence: 99%

Validation of Density Functional Methods for the Calculation of Small Gold Clusters

Shi

Fan

2010

J. Phys. Chem. A

View full text Add to dashboard Cite

The performance of various density functional theory methods on the geometries and energetics of Au(2), Au(3), Au(4), and Au(5) has been systematically evaluated. The results were compared with those from experiments or high-level wave function theory methods. In the present study, spin-orbit (SO) coupling was considered. It was found that SO coupling plays a very important role in the calculation of both the atomization energies and relative stability of the isomers of gold clusters. Functionals including SO coupling effect will overestimate the atomization energies of gold clusters compared with those just including the scalar relativistic (SC) effect. On the other hand, hybrid functionals will underestimate the atomization energies compared with those of the corresponding pure functionals. For the calculation of the relative stability of the different isomers, many functionals not including SO coupling will predict the wrong stability order. In addition, SO correction to the atomization energy of the cluster (ΔE(SO)) has a weak dependence on the choice of functional. A linear relationship was established between ΔE(SO) and the number of Au atoms and Au-Au bonds in the cluster. The relationship indicates that inclusion of SO coupling will favor the isomer with more Au-Au bonds. Among all of the functionals evaluated, the SO TPSSh method has the best overall performance, and SC M06-L also performs well, although it predicts that the two isomers of Au(3) are almost degenerate in energy.

show abstract

“…Here, we impose on the trial models that the relative heights of the strings should be consistent with the perfect FCC structure. This initial model was then relaxed using a Monte Carlo approach using a Lennard-Jones potential, with appropriate coefficients for platinum, 35 following the method described in the Supporting Information. All the image quantification and analysis described in this methods section were performed in the MatLab programming environment using a standard desktop computer.…”

mentioning

confidence: 99%

Rapid Estimation of Catalyst Nanoparticle Morphology and Atomic-Coordination by High-Resolution Z-Contrast Electron Microscopy

et al. 2014

View full text Add to dashboard Cite

Heterogeneous nanoparticle catalyst development relies on an understanding of their structure-property relationships, ideally at atomic resolution and in three-dimensions. Current transmission electron microscopy techniques such as discrete tomography can provide this but require multiple images of each nanoparticle and are incompatible with samples that change under electron irradiation or with surveying large numbers of particles to gain significant statistics. Here, we make use of recent advances in quantitative dark-field scanning transmission electron microscopy to count the number atoms in each atomic column of a single image from a platinum nanoparticle. These atom-counts, along with the prior knowledge of the face-centered cubic geometry, are used to create atomistic models. An energy minimization is then used to relax the nanoparticle's 3D structure. This rapid approach enables high-throughput statistical studies or the analysis of dynamic processes such as facet-restructuring or particle damage.

show abstract

Effective Lennard–Jones potential for cubic metals in the frame of embedded atom model

Cited by 12 publications

References 14 publications

Transferring Liquid Metal to form a Hybrid Solid Electrolyte via a Wettability‐Tuning Technology for Lithium‐Metal Anodes

Transferring Liquid Metal to form a Hybrid Solid Electrolyte via a Wettability‐Tuning Technology for Lithium‐Metal Anodes

Validation of Density Functional Methods for the Calculation of Small Gold Clusters

Rapid Estimation of Catalyst Nanoparticle Morphology and Atomic-Coordination by High-Resolution Z-Contrast Electron Microscopy

Contact Info

Product

Resources

About