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Thermodynamic properties of average-atom interatomic potentials for alloys

Publications associées (104)

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Load-Transfer Approach for Modeling the Cyclic Thermo-Mechanical Behaviour of Energy Piles

Lyesse Laloui, Melis Sütman

Energy piles are subjected to short- and long-term cyclic thermal loads due to their unique role as heat exchangers. Their response to monotonic temperature change has been investigated by various researchers from both experimental and numerical points of ...

2018

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Bingqing Cheng

We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...

2018

Watching ultrafast responses of structure and magnetism in condensed matter with momentum-resolved probes

Fabrizio Carbone, Paul Beaud

We present a non-comprehensive review of some representative experimental studies in crystalline condensed matter systems where the effects of intense ultrashort light pulses are probed using x-ray diffraction and photoelectron spectroscopy. On an ultrafas ...

2017

Thermodynamic-Kinetic Precipitation Modeling. A Case Study: The Amorphous Calcium Carbonate (ACC) Precipitation Pathway Unravelled

Christian Ludwig, Paul Bowen, Andrea Testino, Agnese Carino, Mohammad Reza Andalibi, Frank Pilger

Nine accurate experimental data sets on amorphous calcium carbonate (ACC) formation in dilute solution were collected varying temperature and pH. The entire precipitation process is described using a complete thermodynamic-kinetic model. The thermodynamic ...

American Chemical Society2017

Thermodynamic properties of highly frustrated quantum spin ladders: Influence of many-particle bound states

Frédéric Mila, Bruce Normand

Quantum antiferromagnets have proven to be some of the cleanest realizations available for theoretical, numerical, and experimental studies of quantum fluctuation effects. At finite temperatures, however, the additional effects of thermal fluctuations in t ...

2016

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Daniele Dragoni

Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...

EPFL2016

Skyrmions, topologically protected nanometric spin vortices, are being investigated extensively in various magnets(1-11). Among them, many structurally chiral cubic magnets host the triangular-lattice skyrmion crystal (SkX) as the thermodynamic equilibrium ...

Nature Publishing Group2016

SmB6 is a mixed valence Kondo system resulting from the hybridization between localized f electrons and delocalized d electrons. We have investigated its out-of-equilibrium electron dynamics by means of time- and angle-resolved photoelectron spectroscopy. ...

Amer Physical Soc2016

The tetragonal form of ZrO2 is used in a wide range of technologies. In this study, we systematically explore the effect of strain on the relative stability of symmetrically equivalent tetragonal variants of ZrO2 using first-principles density functional t ...

APS2016

On the establishment of thermal diffusion in binary Lennard-Jones liquids

Sara Bonella, Mauro Ferrario

The establishment of thermal diffusion in an Ar-Kr Lennard-Jones mixture is investigated via dynamical non equilibrium molecular dynamics [G. Ciccotti, G. Jacucci, Phys. Rev. Lett. 35, 789 (1975)]. We observe, in particular, the evolution of the density an ...

Springer Heidelberg2016