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Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

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Crystallization of FAPbI3: Polytypes and stacking faults

Paramvir Ahlawat

Molecular dynamics simulations are performed to study the crystallization of formamidinium lead iodide. From all-atom simulations of the crystal growth process and the delta-alpha-phase transitions, we try to reveal the formation of various stack-faulted i ...

Melville2023

Controlling surface effects in extremely high aspect ratio gold plasmonic electrodes

Olivier Martin, Christian Santschi, Marco Riccardi

Nanofabrication is key to many technological advances, especially the challenge of merging nanophotonics with electronics. Here, we investigate the fabrication process of plasmonic interdigitated gold electrodes having a very high aspect ratio (i.e. long a ...

ELSEVIER2022

Significant advances have been made in the synthesis of chemically selective environments within metal-organic frameworks, yet materials development and industrial implementation have been hindered by the inability to predictively control crystallite size ...

AMER CHEMICAL SOC2021

Characterising Structure and Stability of Materials using Machine Learning

Andrea Anelli

The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...

EPFL2020

Predicting homogeneous nucleation rate from atomistic simulations

Bingqing Cheng

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

Bulk single-crystal growth of the theoretically predicted magnetic Weyl semimetals RAlGe (R = Pr, Ce)

Jonathan White, Neeraj Kumar

We explore two methods for single-crystal growth of the theoretically proposed magnetic Weyl semimetals RAlGe (R = Pr, Ce), which prove that a floating-zone technique, being both crucible- and flux-free, is crucial to obtain perfectly stoichiometric RAlGe ...

AMER PHYSICAL SOC2019

Patchy Surfaces

Nikolaos Nianias

Tailoring solid surfaces attracts a number of technological and scientific interest with numerous applications. One method to modify a solid surface is via the formation of a molecular film. The adsorbed molecules assemble spontaneously (self assemble) for ...

EPFL2018

Thermodynamic properties of the Shastry-Sutherland model from quantum Monte Carlo simulations

Frédéric Mila, Bruce Normand

We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...

2018

Unravelling the precipitation pathway of biorelevant minerals: from fundamental studies to biomedical applications

Agnese Carino

The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach. The time-resolved analytical data were collected using a controlled-composition method and i ...

EPFL2018

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Anirudh Raju Natarajan

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...

Elsevier2017