相关论文: Systematic pathway generation and sorting in marte…
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early work of Buerger (1951), here we investigate the routes to…
We present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation namely, the Neumann bands, the interfacial (habit) plane between the…
The martensitic {\alpha} --> {\omega} transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…
Time-variant systems have recently garnered considerable attention due to their unique potentials in manipulating electromagnetic waves. Here, a novel class of topological spacetime crystals is introduced, with a traveling-wave modulation…
Transport in Hamiltonian systems with weak chaotic perturbations has been much studied in the past. In this paper, we introduce a new class of problems: transport in Hamiltonian systems with slowly changing phase space structure that are…
Transformation optics is used to design a gateway that can block electromagnetic waves but allows the passage of other entities. Our conceptual device has the advantage that it can be realized with simple materials and structural parameters…
Non-thermal advanced fuel fusion trades the requirement of a large amount of recirculating tritium in the system for that of large recirculating power. Phase space engineering technologies utilizing externally injected electromagnetic…
Disorder-induced ordering and unprecedentedly high radiation tolerance in $\gamma$-phase of gallium oxide is a recent spectacular discovery at the intersection of the fundamental physics and electronic applications. Importantly, by far,…
The organization of interactions in complex systems can be described by networks connecting different units. These graphs are useful representations of the local and global complexity of the underlying systems. The origin of their…
A thermodynamically consistent multiphase phase-field approach for stress and temperature-induced martensitic phase transformation at the nanoscale and under large strains is developed. A total of N independent order parameters are…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
Efficient deterministic algorithms to construct representations of lattice path matroids over finite fields are presented. They are built on known constructions of hierarchical secret sharing schemes, a recent characterization of…
Physical systems evolve from one state to another along paths of least energy barrier. Without a priori knowledge of the energy landscape, multidimensional search methods aim to find such minimum energy pathways between the initial and…
We discuss the ``soft-ratcheting'' algorithm which generates targeted stochastic trajectories in molecular systems with scores corresponding to their probabilities. The procedure, which requires no initial pathway guess, is capable of…
In this paper we address several constrained transportation optimization problems (e.g. vehicle routing, shortest Hamiltonian path), for which we present novel algorithmic solutions and extensions, considering several optimization…
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…
Introducing genetic algorithms as a reliable and efficient tool to find ordered equilibrium structures, we predict minimum energy configurations of the square shoulder system for different values of corona width $\lambda$. Varying…