Related papers: Development of a Plasticity-oriented Interatomic P…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
The experimental and theoretical study of the electrorheological (ER) effect observed in the nematic phase of the 4-n-hepthyl-4'-cyanobiphenyl (K21) is the aim of this work. The K21 liquid crystal (LC) appears to be a model system where all…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
This paper presents the Virtual Element Method (VEM) for the modeling of crack propagation in 2D within the context of linear elastic fracture mechanics (LEFM). By exploiting the advantage of mesh flexibility in the VEM, we establish an…
This project exploits charged particles confined as a storage ring beam (proton, deuteron, possibly $^3$He) to search for an intrinsic electric dipole moment (EDM, $\vec d$) aligned along the particle spin axis. Statistical sensitivities…
The thermoelectromotive force and electrical resistivity of the polycrystalline hafnium (Hf) with the grain size of 10 {\mu}m during the process of plastic deformation in the regime of creep at the temperature of 300 K are precisely…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
Refractory high-entropy alloys (RHEAs) are compositionally complex materials which have been demonstrated to have the potential for exceptional strength at high operating temperatures. However, their composition space is vast, and other…
Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…
A high dimensional artificial neural network interatomic potential for Mo is developed. To train and validate the potential density functional theory calculations on structures and properties that correlate to fracture, such as elastic…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
The non-destructive characterization of nanoscale devices, such as those based on semiconductor nanowires, in terms of functional potentials is crucial for correlating device properties with their morphological/materials features, as well…
In this work, we present structural, electronic, magnetic, mechanical and transport properties of equiatomic quaternary Heusler alloy, CoRhMnGe using both theoretical and experimental techniques. A detailed structural analysis is performed…
Strain gradient plasticity theories are being widely used for fracture assessment, as they provide a richer description of crack tip fields by incorporating the influence of geometrically necessary dislocations. Characterizing the behavior…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…