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

Publications associées (39)

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Berend Smit, Emad Oveisi, Wendy Lee Queen, Pascal Alexander Schouwink, Christopher Patrick Ireland, Andres Adolfo Ortega Guerrero, Elias Moubarak, Jordi Espin Marti, Fatma Pelin Uran, Nency Patricio Domingues, Miriam Jasmin Pougin, Yutao Li

Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among t ...

NATURE PORTFOLIO2025

Distribution and diversity of classical deacylases in bacteria

Carlos Moreno Yruela

Classical Zn2+-dependent deac(et)ylases play fundamental regulatory roles in life and are well characterized in eukaryotes regarding their structures, substrates and physiological roles. In bacteria, however, classical deacylases are less well understood. ...

Nature Portfolio2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

Effects of beam shaping on copper-steel interfaces in multi-material laser beam powder bed fusion

Seyed Amirmohammad Jamili

Multi-material laser beam powder bed fusion (PBF-LB) is a promising approach to meet industrial demands for multifunctional components, due to its enhanced freedom of design. Copper and stainless steel are interesting materials to be combined due to the hi ...

Elsevier Science Sa2024

Rapid Mining of Fast Ion Conductors via Subgraph Isomorphism Matching

Mouyi Weng

The rapidly evolving field of inorganic solid-state electrolytes (ISSEs) has been driven in recent years by advances in data-mining techniques, which facilitates the high-throughput computational screening for candidate materials in the databases. The key ...

AMER CHEMICAL SOC2024

Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond

Carolina Baruffi

High radiation damage resistance has become increasingly important for applications of functional materials in harsh environments. The high radiation damage resistance diamond cubic carbon is a unique material which is considered for radiation environments ...

Pergamon-Elsevier Science Ltd2023

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

Michele Ceriotti, Edgar Albert Engel

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, Xavier Maeder, Laszlo Pethö

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

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

Machine learning for metallurgy V: A neural-network potential for zirconium

William Curtin, Pandula Manura Liyanage

The mechanical performance-including deformation, fracture and radiation damage-of zirconium is determined at the atomic scale. With Zr and its alloys extensively used in the nuclear industry, understanding that atomic scale behavior is crucial. The defect ...

2022

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

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

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

Neural Network Potentials for Age Hardening Aluminum Alloys

Daniel John Gilles Marchand

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...

EPFL2022

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

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Edoardo Martino

The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...

EPFL2020

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

David Lyndon Emsley, Manuel Cordova, 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