Publications associées à Atomistic simulation of ½<111> screw dislocations in BCC tungsten

A low-temperature prismatic slip instability in Mg understood using machine learning potentials

William Curtin, Xin Liu, Binglun Yin, Tao Liu

Prismatic slip in magnesium at temperatures T

PERGAMON-ELSEVIER SCIENCE LTD2023

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Amit Sharma, Laszlo Pethö, Xavier Maeder

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023

Direct Observation of the Phase Transition in C60 Fullerene

Chengcheng Yan

In the third study, the order-disorder phase transition of single-crystal C60 is studied using time-resolved electron microscopy. Solid C60 undergoes a first-order phase transition upon heating to 260 K. This is a structural transition from the low-tempera ...

EPFL Infoscience2023

Strengthening mechanisms in dilute and random solid solution high-entropy BCC alloys

Alireza Ghafarollahi

Tuning the mechanical properties of metals, including strength, through adjusting the type and/or concentration of added solute elements, has been recognized as an effective way to design and produce materials with desired or optimized mechanical propertie ...

EPFL2022

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, Martins Balodis

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

2022

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Deformation twinning mechanism in magnesium at the microscale: strain rate, temperature and orientation effects

Nicolò Maria Della Ventura

The project aims to validate some recent theoretical developments on the deformation twinning nucleation mechanism in HCP metals through small-scale mechanic experiments. To this end, a systematic investigation of the mechanical response of pure magnesium ...

EPFL2022

Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn

William Curtin, Daniel John Gilles Marchand

Most metallurgical properties, e.g., dislocation propagation, precipitate formation, can only be fully understood atomistically but most phenomena and quantities of interest cannot be measured experimentally. Accurate simulation methods are essential but f ...

2022

Theory of kink migration in dilute BCC alloys

William Curtin, Alireza Ghafarollahi

Plastic deformation in elemental BCC metals and dilute alloys is controlled by the slower of the kink pair nucleation and kink migration processes along screw dislocations. In alloys nucleation is facilitated and migration inhibited, leading to a concentra ...

2021

High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys

William Curtin, Francesco Maresca, Alireza Ghafarollahi, Recep Ekin Kubilay

Recent theory proposes that edge dislocations in random body-centered cubic (BCC) high entropy alloys have high barriers for motion, conveying high strengths up to high temperatures. Here, the energy barriers for edge motion are computed for two model allo ...

NATURE RESEARCH2021

{10(1)over-bar2} twinning mechanism during in situ micro-tensile loading of pure Mg: Role of basal slip and twin-twin interactions

Johann Michler, Amit Sharma, Daniele Casari, Roland Logé, Xavier Maeder, Nicolò Maria Della Ventura

An SEM in situ uniaxial tensile testing setup allowing HR-EBSD acquisition during deformation was used to study the extension twinning mechanism in magnesium(Mg) at the micron scale. Structures were fabricated with two different crystal orientations, respe ...

2021

Influence of Joule Effect Heating on Recrystallization Phenomena in Inconel 718

Mathijs Pieter van der Meer, Roland Logé

In this article, the Joule effect heating influence on recrystallization phenomena in the Inconel 718 nickel-based superalloy is investigated in details. On the one hand, static recrystallization kinetic studies at 1020 degrees C after cold deformation up ...

SPRINGER2021

Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal

Helena Van Swygenhoven

The introduction of a well-controlled population of coherent twin boundaries (CTBs) is an attractive route to improve the strength ductility product in face centered cubic (FCC) metals. However, the elementary mechanisms controlling the interaction between ...

Nature Research2021

Theory of screw dislocation strengthening in random BCC alloys from dilute to "High-Entropy" alloys

William Curtin, Francesco Maresca

Random body-centered-cubic (BCC) "High Entropy" alloys are a new class of alloys, some having high strength and good ductility at room temperature and some having exceptional high-temperature strength. There are no theories of strengthening of screw disloc ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Mechanistic origin of high strength in refractory BCC high entropy alloys up to 1900K

William Curtin, Francesco Maresca

The body centered cubic (BCC) high entropy alloys (HEAs) MoNbTaW and MoNbTaVW show exceptional strength retention up to 1900K. The mechanistic origin of the retained strength is unknown yet is crucial for finding the best alloys across the immense space of ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Strain glass transition of cobalt phase in a cemented carbide

Daniele Mari, Thomas La Grange, Samy Adjam

Cemented carbides are hard materials used for the fabrication of cutting tools. They consist of hard micron or sub-micron carbide grains held together in a matrix of a tough metallic binder such as cobalt. The understanding and control of cobalt characteri ...

ELSEVIER SCI LTD2020

Atomic Scale Investigations into the Origins of Ductility in Mg Alloys

Rasool Ahmad

The industrial applications of Mg, the lightest structural metal, and abundant in Earth's crust, are hampered by its low intrinsic ductility and low fracture toughness at room temperature which is attributed to the underlying less symmetric and plastically ...

EPFL2020

Theory of double-kink nucleation in dilute BCC alloys

William Curtin, Alireza Ghafarollahi

Yielding in pure BCC metals and dilute substitutional alloys occurs by double-kink nucleation and propagation along screw dislocations. At low temperatures, the yield stress is controlled by double-kink nucleation. Here, an analytical statistical model is ...

PERGAMON-ELSEVIER SCIENCE LTD2020