Related papers: Study of Phase Stability in NiPt Systems
Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer…
Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…
A system of two coupled semiconductor-based resonators is studied when lasing around an exceptional point. We show that the presence of nonlinear saturation effects can have important ramifications on the transition behavior of this system.…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
This paper proposes a frequency-wise approach for stability analysis of multi-input, multi-output (MIMO) Linear Time-Invariant (LTI) feedback systems through Scaled Relative Graphs (SRGs). Unlike traditional methods, such as the Generalized…
A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise due to the competition of localized and itinerant electronic degrees…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
The relationship between the molecular structure and the formation of the NTB phase is still at an early stage of development. This is mainly related to molecular geometry, while the correlation between the NTB phase and the electronic…
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,…
The stability analysis of a class of discontinuous discrete-time systems is studied in this paper. The system under study is modeled as a feedback interconnection of a linear system and a set-valued nonlinearity. An equivalent…
Lithium thiophosphate (LPS) is a promising solid electrolyte for next-generation lithium-ion batteries due to its superior energy storage, high ionic conductivity, and low-flammability components. Despite its potential, the high reactivity…
In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…
We developed a generalized model that considers light as energy contributed through the thermalization of excited carriers to generate excitation-intensity- and temperature-dependent phase diagrams. We find that the model replicates the…
The present paper is a review of the phenomena related to non-equilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls (BBP) kinetic equation has been…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase…
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…
We study dilute suspensions of magnetic nanoparticles in a nematic host, on two-dimensional (2D) polygons. These systems are described by a nematic order parameter and a spontaneous magnetization, in the absence of any external fields. We…