相关论文: Modeling Framework to Predict Melting Dynamics at …
High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
UO2 and (U,Pu)O2 solid solutions (the so-called MOX) nowadays are used as commercial nuclear fuels in many countries. One of the safety issues during the storage of these fuels is related to their self-irradiation that produces and…
Room and high temperature mechanical properties of reactive magnetron sputtered TaSiN coatings were measured using nanoindentation (between 25C and 500C). Fracture toughness was also evaluated at a similar temperature range using the…
The newly proposed microstructural constitutive model for polycrystal viscoplasticity in cold and warm regimes (Motaman and Prahl, 2019), is implemented as a microstructural solver via user-defined material subroutine in a finite element…
Free energies govern the behavior of soft and liquid matter, and improving their predictions could have a large impact on the development of drugs, electrolytes or homogeneous catalysts. Unfortunately, it is challenging to devise an…
This paper describes atomistic simulations of deformation and fracture of Al reinforced with carbon nanotubes (CNTs). We use density functional theory (DFT) to understand the energetics of Al-graphene interfaces and gain reference data for…
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual elements in phase stability, microstructure, and…
The mass and total kinetic energy distributions of the fission fragments in the fission of even-even isotopes of superheavy elements from Hs (Z=108) to Og (Z=118) are estimated using a pre-scission point model. We restrict to nuclei for…
Equilibrium finite temperature observables of a CFT can be described by a local effective action for background fields -- a "thermal effective action." This effective action determines the asymptotic density of states of a CFT as a detailed…
We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…
High energy density is always a key goal for developments of energy storage or energetic materials (EMs). Except exploring novel EMs with high chemical energy, it is also desirable if the traditional EMs could be assembled at a higher…
Background: Production of neutron-rich nuclei is of vital importance to both understanding nuclear structure far from stability and to informing astrophysical models of the rapid neutron capture process (r-process). Multinucleon transfer…
A robust $hp$-adaptive finite element framework is presented for the investigation of static cracks in materials characterized by complex, pointwise density variations. Within such heterogeneous media, the equilibrium equation governed by…
High-temperature superconductivity (HTSC) in copper oxides emerges on a layered CuO2 plane when an antiferromagnetic Mott insulator is doped with mobile hole carriers. We review extensive studies of multilayered copper oxides by…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
A quantitative vortex-fluid model for flux-flow resistivity $\rho$ and Nernst signal $e_N$ in high-temperature superconductors (HTSC) is proposed. Two kinds of vortices, magnetic and thermal, are considered, and the damping viscosity $\eta$…
Non-local and non-convex energies represent fundamental interacting effects regulating the complex behavior of many systems in biophysics and materials science. We study one dimensional, prototypical schemes able to represent the behavior…
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…
We present a novel micromechanics-based phase field approach to model crack initiation and propagation in carbon nanotube (CNT) based composites. The constitutive mechanical and fracture properties of the nanocomposites are first estimated…