相关论文: Chemical Short-Range Ordering in a CrCoNi Medium-E…
The influence of bond randomness on long range magnetic ordering in the weakly coupled S = 1/2 antiferromagnetic spin chain materials Cu(py)2(Cl1-xBrx)2 is studied by muon spin rotation and bulk measurements. Disorder is found to have a…
This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…
Diffuse intensities in the electron diffraction patterns of concentrated face-centered cubic solid solutions have been widely attributed to chemical short-range order, although this connection has been recently questioned. This article…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
NiCoCr middle-entropy alloy is known for its exceptional strength at both low and elevated operating temperatures. Mechanical properties of NiCoCr-based alloys are affected by certain features of the energy landscape, such as the energy…
High Entropy Alloys (HEAs) are designed by mixing multiple metallic species in nearly the same amount to obtain crystalline or amorphous materials with exceptional mechanical properties. Here we use molecular dynamics simulations to…
Short range order is a critical driver of properties (e.g. corrosion resistance and tensile strength) in multicomponent alloys such as complex concentrated alloys (CCAs). Extended x-ray absorption fine structure (EXAFS) is a powerful…
The development of new engineering alloy chemistries is a time consuming and iterative process. A necessary step is characterization of the nano/microstructure to provide a link between the processing and properties of each alloy chemistry…
Functional properties of transition-metal oxides strongly depend on crystallographic defects. In transition-metal-oxide electrocatalysts such as SrIrO3 (SIO), crystallographic lattice deviations can affect ionic diffusion and adsorbate…
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…
New approaches for the design of alloy systems with multiprincipal elements is recently researched in refractory materials field. However, most research aimed at arc melting process with weakness of coarsening of grains and inhomogeneous…
Whilst it has long been known that disorder profoundly affects transport properties, recent measurements on a series of solid solution 3d-transition metal alloys reveal two orders of magnitude variations in the residual resistivity. Using…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
At the forefront of nanochemistry, there exists a research endeavor centered around intermetallic nanocrystals, which are unique in terms of long-range atomic ordering, well-defined stoichiometry, and controlled crystal structure. In…
With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of Mn$_m$Tc$_n$ alloy clusters with $m+n =$13 for all possible…
Entropy-stabilized oxides (ESOs), driven by high configurational entropy, have gained phenomenological research interest due to their potential for tailoring structure property relationships. However, the chemical short range ordering (SRO)…
We propose an algorithm for the computational homogenization of locally periodic hyperelastic structures undergoing large deformations due to external quasi-static loading. The algorithm performs clustering of macroscopic deformations into…
Randomly diluted quantum boson and spin models in two dimensions combine the physics of classical percolation with the well-known dimensionality dependence of ordering in quantum lattice models. This combination is rather subtle for models…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, the use of many of these alloys in structural applications is limited as a…