Publications associées à Hard-sphere displacive model of extension twinning in magnesium

Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

Claudia Cancellieri, Pandula Manura Liyanage, Giacomo Lorenzin

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

Elsevier2024

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024

Mapping orthorhombic domains with geometrical phase analysis in rare-earth nickelate heterostructures

Jean-Marc Triscone, Duncan Thomas Lindsay Alexander, Bernat Mundet

Most perovskite oxides belong to the Pbnm space group, composed of an anisotropic unit cell, A-site antipolar displacements, and oxygen octahedral tilts. Mapping the orientation of the orthorhombic unit cell in epitaxial heterostructures that consist of at ...

Aip Publishing2024

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

Nicola Marzari, Carl Simon Adorf, Marnik Bercx, 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

Controlling crystal cleavage in focused ion beam shaped specimens for surface spectroscopy

Philip Johannes Walter Moll, Matthias Carsten Putzke, Andrew Scott Hunter

Our understanding of quantum materials is commonly based on precise determinations of their electronic spectrum by spectroscopic means, most notably angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy. Both require atomicall ...

Aip Publishing2024

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

Wandering principal optical axes in van der Waals triclinic materials

Arslan Mazitov

Nature is abundant in material platforms with anisotropic permittivities arising from symmetry reduction that feature a variety of extraordinary optical effects. Principal optical axes are essential characteristics for these effects that define light-matte ...

Nature Portfolio2024

Confinement-Controlled Crystallization of Guanine

Esther Amstad, Chuen-Ru Li

Guanine crystals are frequently encountered in nature in the beta-polymorph to create structural colors, to enhance the vision of creatures, and for camouflage. Unfortunately, it is challenging to control the crystallization of guanine in aqueous condition ...

Amer Chemical Soc2024

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Jocelyn Richard Roth, Wendy Lee Queen, Rawan Al Natour

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

Wiley-V C H Verlag Gmbh2024

EBSD study of variant reorientation, texture, and twin formation in a martensitic NiTi alloy deformed in compression

Mathijs Pieter van der Meer, Cyril Cayron, Roland Logé, Junfeng Xiao

Martensitic crystallography plays a vital role in the texture evolution and mechanical properties in Nickel-Titanium (NiTi) shape memory alloys when subjected to deformation. However, their microstructural changes during deformation are not well known and ...

Pergamon-Elsevier Science Ltd2023

Selectively permeable microcapsules

Chuen-Ru Li

Microcapsules are appealing containers for delivering active ingredients, such as drugs and cosmetics, or conducting chemical and biological reactions on a small scale. To control the timing and location of release of these encapsulants, the shells of micr ...

EPFL2023

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Kevin Rossi

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

ROYAL SOC CHEMISTRY2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

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

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Tomasz Poreba

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

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

In Situ and Time-Resolved Transmission Electron Microscopy of Nanoscale Processes

Chengcheng Yan

Observing the fast dynamics of nanoscale systems is crucial in order to understand and ultimately control their behavior. Characterizing these dynamic processes requires techniques with atomic spatial resolution and a temporal resolution that matches the t ...

EPFL2023

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

Christian Brandl, 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

Controlling the crystal structure of succinic acid via microfluidic spray-drying

Aysu Ceren Okur, Esther Amstad

Many properties of materials, including their dissolution kinetics, hardness, and optical appearance, depend on their structure. Unfortunately, it is often difficult to control the structure of low molecular weight organic compounds that have a high propen ...

ROYAL SOC CHEMISTRY2023

Magnetic structure of the two-dimensional XY antiferromagnet Sr2CoSi2O7 studied using single-crystal neutron diffraction

Bálint Náfrádi

We report a combined polarized and unpolarized neutron diffraction study on a multiferroic Sr2CoSi2O7 (SCSO) single crystal below and above the antiferromagnetic ordering temperature TN = 6.5 K. Unpolarized neutron diffraction measurements at 15 K confirm ...

AMER PHYSICAL SOC2023