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Study of cascades damage in Ni by MD with different interatomic potentials

Publications associées (67)

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Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride

Nicola Marzari, Francesco Libbi

Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very demanding, and can be ...

IOP PUBLISHING LTD2021

PUS3 encodes the pseudouridylate synthase 3, an enzyme catalyzing the formation of tRNA pseudouridine, which plays a critical role in tRNA structure, function, and stability. Biallelic pathogenic variants of PUS3 have been previously associated with severe ...

WILEY2021

Defect engineered nanostructured LaFeO3 photoanodes for improved activity in solar water oxidation

Kevin Sivula, Mounir Driss Mensi, Liang Yao, Nestor Guijarro Carratala, Yongpeng Liu, Xavier Pereira Da Costa

LaFeO3 (LFO) is recognized as a candidate material for solar water oxidation, but its photoelectrochemical response remains modest and stagnant. With the aim of advancing LFO photoanodes for the oxygen evolution reaction (OER), here, a nanorod array-type e ...

2021

Finite-size corrections of defect energy levels involving ionic polarization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the screening ...

2020

Incompleteness of Atomic Structure Representations

Michele Ceriotti, Sergey Pozdnyakov, Michael John Willatt

Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...

AMER PHYSICAL SOC2020

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

PERGAMON-ELSEVIER SCIENCE LTD2019

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

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Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

AMER PHYSICAL SOC2019

Cathodoluminescence (CL) and micro-photoluminescence spectroscopies are employed to investigate effects of structural defects on carrier recombination in GaNAsP nanowires (NWs) grown by molecular beam epitaxy on Si substrates. In the NWs with a low N conte ...

2019