Related papers: A Novel Computational Thermodynamics Framework wit…
The method of increments and frozen natural orbital (MI-FNO) framework is introduced to help expedite the application of noisy, intermediate-scale quantum~(NISQ) devices for quantum chemistry simulations. The MI-FNO framework provides a…
This work presents a non-intrusive reduced-order modeling framework for dynamical systems with spatially localized features characterized by slow singular value decay. The proposed approach builds upon two existing methodologies for reduced…
In this paper, Hamiltonian and energy preserving reduced-order models are developed for the rotating thermal shallow water equation (RTSWE) in the non-canonical Hamiltonian form with the state-dependent Poisson matrix. The high fidelity…
This study presents a comprehensive framework for constitutive modeling of a frame-invariant fractional-order approach to nonlocal thermoelasticity in solids. For this purpose, thermodynamic and mechanical balance laws are derived for…
The exceptional mechanical strengths of medium and high-entropy alloys have been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixings in CrCoNi alloys, resulting from short range ordering. A novel…
Accurate modeling of surface catalytic processes often requires methods capable of describing strong correlation, charge transfer, and multiple closely lying electronic states. While density functional theory remains widely used, its…
This paper reports a reduced-order modeling framework of bladed disks on a rotating shaft to simulate the vibration signature of faults like cracks in different components aiming towards simulated data-driven machine learning. We have…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-range order (CSRO). Here we derive an exact expression that…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
Recent research in multi-principal element alloys (MPEAs) has increasingly focused on the exploration and exploitation of short-range order (SRO) to enhance material performance. However, the understanding of SRO formation and the precise…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
This paper presents a novel closed-form solution for a low-order system frequency response (SFR) model that is accurate for all time periods and an accompanying approximation for representing primary frequency responses at two different…
Reduced Order Modelling (ROM) has been widely used to create lower order, computationally inexpensive representations of higher-order dynamical systems. Using these representations, ROMs can efficiently model flow fields while using…
We present a thorough theoretical study of ordering phenomena in nitride ternary alloys GaInN, AlInN, and AlGaN. Using the Monte Carlo approach and energetics based on the Keating model we analyze the influence of various factors on…
In this paper, we investigate projection-based intrusive and data-driven non-intrusive model order reduction methods in numerical simulation of rotating thermal shallow water equation (RTSWE) in parametric and non-parametric form.…
The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…