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Local vs. cooperative: Unraveling glass transition mechanisms with SEER

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Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Achille Mauri

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

Amer Physical Soc2024

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

A universal signature in the melting of metallic nanoparticles

Kevin Rossi

Predicting when phase changes occur in nanoparticles is fundamental for designing the next generation of devices suitable for catalysis, biomedicine, optics, chemical sensing and electronic circuits. The estimate of the temperature at which metallic nanopa ...

ROYAL SOC CHEMISTRY2021

Thermal origin of quasilocalized excitations in glasses

Matthieu Wyart, Thomas Willem Jan de Geus, Elisabeth Agoritsas, Wencheng Ji, Marko Popovic

Key aspects of glasses are controlled by the presence of excitations in which a group of particles can rearrange. Surprisingly, recent observations indicate that their density is dramatically reduced and their size decreases as the temperature of the super ...

AMER PHYSICAL SOC2020

eQE: An open-source density functional embedding theory code for the condensed phase

Oliviero Andreussi

In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics ...

Wiley2017

In situ X-ray Diffraction during Casting: Study of Hot Tearing in Al-Zn alloys

Jean-Marie Drezet, Güven Kurtuldu, Bastien Gilbert Pierre Mireux

During solidification of metallic alloys, coalescence corresponds to the formation of solid bridges between grains when both solid and liquid phases are percolated. As such, it represents a key transition with respect to the mechanical behaviour of solidif ...

Trans Tech Publications Switzerland2015

The aim of this paper is numerical analysis of the consolidation processes in soils due to high temperature. A fully coupled finite element model for non-isothermal elasto-plastic multiphase materials at high temperature is therefore developed in the frame ...

Int Center Numerical Methods Engineering2014

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Purpose: The resistivity dependence on temperature of composite resistors made of carbon fillers dispersed in an organic matrix are known to be strongly affected by the matrix thermal expansion. High positive temperature coefficient (PTC) effects, i.e. ess ...

Emerald2014

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

Giacomo Francesco Leonardo Miceli, Federico Giberti

Phase change materials are of great interest as active layers in rewritable optical disks and novel electronic nonvolatile memories. These applications rest on a fast and reversible transformation between the amorphous and crystalline phases upon heating, ...

Amer Chemical Soc2013

Why glass elasticity affects the thermodynamics and fragility of supercooled liquids

Matthieu Wyart

Supercooled liquids are characterized by their fragility: The slowing down of the dynamics under cooling is more sudden and the jump of specific heat at the glass transition is generally larger in fragile liquids than in strong ones. Despite the importance ...

2013