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Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,... -
Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,... -
A bridge between trust and control: Computational workflows meet automated ba...
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this... -
A bridge between trust and control: Computational workflows meet automated ba...
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this... -
Mechanism of charge transport in lithium thiophosphate
Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and... -
Mechanism of charge transport in lithium thiophosphate
Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and... -
On-surface synthesis of anthracene-fused zigzag graphene nanoribbons from 2,7...
On-surface synthesis has emerged as a powerful strategy to fabricate unprecedented forms of atomically precise graphene nanoribbons (GNRs). However, the on-surface synthesis of... -
An overview of the spin dynamics of antiferromagnetic Mn₅Si₃
The metallic compound Mn5Si3 hosts a series of antiferromagnetic phases that can be controlled by external stimuli, such as temperature and magnetic field. In this work, we... -
Fermi energy determination for advanced smearing techniques
Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials, where they improve the accuracy of Brillouin zone sampling and lessen... -
Magnetostriction-driven muon localisation in an antiferromagnetic oxide
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Nèel temperature TN=118 K. As an unexpected consequence we show that this... -
Infrared-active phonons in one-dimensional materials and their spectroscopic ...
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective... -
A complementary screening for quantum spin Hall insulators in 2D exfoliable m...
Quantum spin Hall insulators (QSHIs) are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the... -
Solute strengthening of prism edge dislocations in Mg alloys
The poor ductility of hcp Mg is attributed to the low activity of non-basal slip systems and so activation of prismatic slip can aid ductility in rolled sheets by providing... -
Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutte...
Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms (“rattlers”), usually leading to a reduction in thermal conductivity that can be... -
Solute misfit and solute interaction effects on strengthening: A case study i...
AuNi is a classic long-studied fcc alloy combining a very “large” atom (Au) and a very “small” atom (Ni), and the large atomic size misfits suggest very high strengthening.... -
Atomistic simulations reveal strength reductions due to short-range order in ...
A theory for strengthening for multicomponent non-dilute alloys possessing short-range order (SRO) has recently been developed. The theory predicts that, in addition to a... -
Mechanism of thermally-activated prismatic slip in Mg
Prismatic slip of the screw dislocation in magnesium at temperatures ≳ 150 K is understood to be governed by double-cross-slip of the stable basal screw through the unstable... -
Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the ce...
The phase of the quantum-mechanical wave function can encode a topological structure with wide-ranging physical consequences, such as anomalous transport effects and the... -
Fixed node diffusion Monte Carlo energies for over one thousand small organic...
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by... -
Automated prediction of ground state spin for transition metal complexes
Predicting the ground state spin of transition metal complexes is a challenging task. Previous attempts have been focused on specific regions of chemical space, whereas a more...