Atomistic simulation of the generation of vacancies in rapid crystallization of metals

AbstractWe investigate the surface kinetics of Pt using the extended embedded-atom method, an extension of the embedded-atom method with additional degrees of freedom to include the nonbulk data from lower-coordinated systems as well as the bulk properties. The surface energies of the clean Pt (111) and Pt (100) surfaces are found to be 0.13 eV and 0.147 eV respectively, in excellent agreement with experiment. The Pt on Pt (111) adatom diffusion barrier is found to be 0.38 eV and predicted to be strongly strain-dependent, indicating that, in the compressive domain, adatoms are unstable and the diffusion barrier is lower; the nucleation occurs in the tensile domain. In addition, the dissociation barrier from the dimer configuration is found to be 0.82 eV. Therefore, we expect that atoms, once coalesced, are unlikely to dissociate into single adatoms. This essentially tells that by changing the applied strain, we can control the patterning of nanostructures on the metal surface.

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Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

Vietnam Journal of Mechanics ◽

10.15625/0866-7136/10982 ◽

2018 ◽

Cited By ~ 1

Author(s):

Van-Trang Nguyen ◽

Minh-Quy Le

Keyword(s):

Finite Element Method ◽

Molecular Dynamics ◽

Finite Element ◽

Uniaxial Compression ◽

Critical Stress ◽

Atomistic Simulation ◽

Critical Strain ◽

Bond Breaking ◽

Black Phosphorene ◽

Weber Potential

We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.

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Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br

10.26434/chemrxiv.9794588 ◽

2019 ◽

Author(s):

Ajay Gautam ◽

Marcel Sadowski ◽

Nils Prinz ◽

Henrik Eickhoff ◽

Nicolo Minafra ◽

...

Keyword(s):

Elevated Temperatures ◽

Synthesis Method ◽

Reaction Times ◽

Ionic Conductivities ◽

Ionic Transport ◽

High Energy ◽

Superionic Conductors ◽

Rapid Crystallization ◽

Site Disorder ◽

Fast Cooling

Lithium argyrodite superionic conductors are currently being investigated as solid electrolytes for all-solid-state batteries. Recently, in the lithium argyrodite Li6PS5X (X = Cl, Br, I), a site-disorder between the anionsS2–and X–has been observed, which strongly affects the ionic transport and appears to be a function of the halide present. In this work, we show how such disorder in Li6PS5Br can be engineered viathe synthesis method. By comparing fast cooling (i.e. quenching) to more slowly cooled samples, we find that anion site-disorder is higher at elevated temperatures, and that fast cooling can be used to kinetically trap the desired disorder, leading to higher ionic conductivities as shown by impedance spectroscopy in combination with ab-initiomolecular dynamics. Furthermore, we observe that after milling, a crystalline lithium argyrodite can be obtained within one minute of heat treatment. This rapid crystallization highlights the reactive nature of mechanical milling and shows that long reaction times with high energy consumption are not needed in this class of materials. The fact that site-disorder induced viaquenching is beneficial for ionic transport provides an additional approach for the optimization and design of lithium superionic conductors.

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