Related papers: Defects in metal-organic frameworks: a compromise …
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestration. In all these applications, van der Waals forces dominate…
Local material inhomogeneities can strongly influence magnetization dynamics and macroscopic magnetic properties, yet detecting such defects from magnetic imaging data remains challenging when thermal fluctuations and experimental noise…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
The growth process of metal-organic frameworks (MOFs) defines their properties for functional applications. However, it is very plausible that defects may occur during the crystallization of even seemingly perfect MOFs, such as ZIF-8, and…
The stability mechanism of cuboctahedral clusters in nonstoichiometric uranium dioxide is investigated by first-principles LSDA+U method. Calculations reveal that the structural stability is inherited from U6O12 molecular cluster whereas…
In light of the recent discovery of giant electrostriction in defective fluorites, here we investigate the interplay between mechanical, electrochemical and electromechanical properties of oxygen defective ceria compositions as the effect…
The structure of CO adsorbates on the Rh(110) surface is studied at full coverage using first-principles techniques. The relative energies of different adsorbate geometries are determined by means of accurate structure optimizations. In…
Dynamical structural defects exist naturally in a wide variety of solids. They fluctuate temporally, and hence can deteriorate the performance of many electronic devices. Thus far, the entities of such dynamic objects have been identified…
Typically, AI researchers and roboticists try to realize intelligent behavior in machines by tuning parameters of a predefined structure (body plan and/or neural network architecture) using evolutionary or learning algorithms. Another but…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
The structural degrees of freedom of a material are the various distortions most straightforwardly activated by external stimuli. A highly successful design strategy in materials chemistry involves controlling these individual distortions…
Disordered hyperuniform systems are exotic states of matter that completely suppress large-scale density fluctuations like crystals, and yet possess no Bragg peaks similar to liquids or glasses. Such systems have been discovered in a…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal organic framework MOF-74-Zn when loaded with…
Combinatorial mechanical metamaterials are made of anisotropic, flexible blocks, such that multiple metamaterials may be constructed using a single block type, and the system's response depends on the frustration (or its absence) due to the…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
This paper addresses the problem of adding redundancy to a collection of physical objects so that the overall system is more robust to failures. In contrast to its information counterpart, which can exploit parity to protect multiple…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…
The building climate industry and its influence on energy consumption have consequences on the environment due to the emission of greenhouse gasses. Improving the efficiency of this sector is essential to reduce the effect on climate…