Related papers: Microstructural and compositional design principle…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ perovskite-based crystals attract considerable scientific interest due to their interesting properties and possible use in piezoelectricity and photovoltaics. To understand the local structure and…
Refractory High-Entropy Alloys (RHEAs) hold promising potential to be used as structural materials in future nuclear fusion reactors, where W and its alloys are currently leading candidates. Fusion materials must be able to withstand…
Recent results of Kahle and Miller give a method of constructing primary decompositions of binomial ideals by first constructing "mesoprimary decompositions" determined by their underlying monoid congruences. These mesoprimary…
Modern Mixture-of-Experts (MoE) language models are designed based on total parameters (memory footprint) and active parameters (inference cost). However, we find these two factors alone are insufficient to describe an optimal architecture.…
Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that…
A locking-free rectangular Mindlin plate element with a new multi-resolution analysis (MRA) is proposed and a new finite element method is hence presented. The MRA framework is formulated out of a mutually nesting displacement subspace…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
Formation of large volume fractions of Mn-Ni-Si precipitates (MNSPs) causes excess irradiation embrittlement of reactor pressure vessel (RPV) steels at high, extended-life fluences. Thus, a new and unique, semi-empirical cluster dynamics…
The stability, robustness, accuracy, and efficiency of space-time finite element methods crucially depend on the choice of approximation spaces for test and trial functions. This is especially true for high-order, mixed finite element…
This paper applies topology optimisation to the design of structures with periodic microstructural details without length scale separation, i.e. considering the complete macroscopic structure and its response, while resolving all…
Solute clusters in long period stacking order (LPSO) alloys play a key role in their idiosyncratic plastic behavior, for example kink formation and kink strengthening. Identifying atomistic details of cluster structures is a prerequisite…
This contribution investigates the extension of the microplane formulation to the description of transversely isotropic materials such as shale rock, foams, unidirectional composites, and ceramics. Two possible approaches are considered: 1)…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
Lattice Monte Carlo simulations are used to study the phase behavior of self-assembling ordered mesoporous materials formed by an organic template with amphiphilic properties and an inorganic precursor in a model solvent. Three classes of…