Surface energy anisotropy measurements on a small cuboctahedron of gold observed by high resolution electron microscopy (HREM)

Flüeli, M.; Borel, Jean-Pierre

doi:10.1016/0022-0248(88)90368-5

Cited by 28 publications

(16 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…b Ratio of the (100) surface free energy to the (111) surface free energy using the LJ models. Experiments suggest values between 1.03 and 1.05 consistent with the calculations using the LJ parameters (refs [73][74][75]. ).…”

supporting

confidence: 82%

“…Experiments suggest values between 1.03 and 1.05 consistent with the calculations using the LJ parameters (refs. [73][74][75] ). c The (111) metal-water interface tensions computed with the 12-6 LJ models (CVFF, CHARMM) and 9-6 LJ models (PCFF).…”

Section: Surface Energymentioning

confidence: 99%

“…The different ratios reflect intrinsic differences due to the functional form of the LJ potential. Experimental measurements of the surface energy anisotropy, using information on nanoparticle shapes and facet stability, suggest 3-5% higher surface energies for (100) surfaces relative to (111) surfaces [73][74][75] . Both types of LJ potentials reproduce the data in the right range and suggest that relative energies of (hkl) surfaces mainly result from changes in surface geometry.…”

Section: Surface Energymentioning

confidence: 99%

See 2 more Smart Citations

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Kanhaiya

Kim

et al. 2021

npj Comput Mater

View full text Add to dashboard Cite

The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.

show abstract

supporting

confidence: 82%

Section: Surface Energymentioning

confidence: 99%

Section: Surface Energymentioning

confidence: 99%

See 1 more Smart Citation

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Kanhaiya

Kim

et al. 2021

npj Comput Mater

View full text Add to dashboard Cite

show abstract

“…V and A display volume and surface area of nanowire, respectively. Due to the disappearance of high index planes in the atom‐by‐atom growth process, only (100) and (111) planes are considered . When the crystal is anisotropic and the volume maintains constant, the surface energy can be estimated only by the shape of nanowires.…”

Section: Resultsmentioning

confidence: 99%

Effects of pyrocarbon on morphology stability of SiC nanowires at high temperatures

Cheng

et al. 2018

J Am Ceram Soc

View full text Add to dashboard Cite

To understand the effect of pyrocarbon (PyC) on the morphology stability of SiC nanowires at high temperatures (1800-2100°C), a PyC layer was prepared to wrap the 3C-SiC nanowire by chemical vapor deposition. The results showed that the existence and thickness of PyC layer played a crucial role in stabilizing the structures and morphology of SiC nanowires. The SiC nanowires without PyC layer transformed to platelet-shaped structures above 1800°C. The SiC nanowires with a~1.5 lm PyC layer could keep their structures and morphology at 2100°C, while the SiC nanowires with a~1 lm PyC layer could not maintain their microstructures at this temperature. The stability of SiC nanowires at high temperature might be related to the vapor phase nucleation, thermodynamics phase transformation and the stacking faults (SFs) expansion, which could be limited by the PyC layer. Therefore, preparing a protective PyC layer with an appropriate thickness might be a potential method to extend the practical applications of SiC nanowires at high temperatures. K E Y W O R D Sheat treatment, morphology stability, PyC coated SiC nanowires

show abstract

“…In gold at 400°C, ␥͕111͖ Ͻ ␥͕100͖ Ͻ ␥͕110͖ and thus preference for ͕111͖ surfaces is expected. 16 It also has been shown that the ͕111͖ planes of nanoporous gold can be highly oriented in a specific direction after thermal coarsening. 17 The anisotropy in nanoporous gold surface morphology may affect the properties and functions that are linked to the surface.…”

mentioning

confidence: 99%

Morphological and topological analysis of coarsened nanoporous gold by x-ray nanotomography

Chen

Chu

et al. 2010

Appl. Phys. Lett.

View full text Add to dashboard Cite

We used x-ray nanotomography to characterize the three-dimensional ͑3D͒ morphology and topology of dealloyed nanoporous gold after coarsening. The interface shape distribution obtained from the nanotomography measurement shows that the coarsening does not proceed by bulk diffusion. The surface normal distribution shows that the morphology of the nanoporous gold is anisotropic. The topology of nanoporous gold is similar to that of other bicontinuous structures created by phase separation, despite the radically different method used to produce the structures. This work opens the door to time-resolved, in situ studies of coarsening of nanoporous gold in 3D.

show abstract

Surface energy anisotropy measurements on a small cuboctahedron of gold observed by high resolution electron microscopy (HREM)

Cited by 28 publications

References 17 publications

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Effects of pyrocarbon on morphology stability of SiC nanowires at high temperatures

Morphological and topological analysis of coarsened nanoporous gold by x-ray nanotomography

Contact Info

Product

Resources

About