相关论文: Modeling Framework to Predict Melting Dynamics at …
Brittle materials subjected to thermal shocks experience strong temperature gradients that in turn give rise to mechanical stresses that can be large enough to induce fracture. This work presents a complete model for phase-field fracture…
Two methods of the total excitation energy (TXE) partition between complementary fission fragments (FF) are compared: one based on the "classical" hypothesis of prompt neutron emission from fully accelerated FF with both fragments having…
Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…
The sensitivity of heterogeneous energetic (HE) materials (propellants, explosives, and pyrotechnics) is critically dependent on their microstructure. Initiation of chemical reactions occurs at hot spots due to energy localization at sites…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
We investigate the formation of stress hotspots in polycrystalline materials under uniaxial tensile deformation by integrating full field crystal plasticity based deformation models and machine learning techniques to gain data driven…
This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…
In order to explore the influence of combustion-induced thermal expansion on turbulence, a new research method is introduced. The method consists in jointly applying Helmholtz-Hodge decomposition and conditioned structure functions to…
Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
The shock-to-detonation transition in energetic materials is governed by coupled processes spanning Angstroms to millimeters and femtoseconds to microseconds, where traditional multiscale models fail due to the lack of scale separation. We…
A consistent Hartree-Fock study of the equation of state (EOS) of asymmetric nuclear matter at finite temperature has been performed using realistic choices of the effective, density dependent nucleon-nucleon (NN) interaction, which were…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…
As the demand for computational power increases, high-bandwidth memory (HBM) has become a critical technology for next-generation computing systems. However, the widespread adoption of HBM presents significant thermal management challenges,…
Thermoplastic starch (TPS) is an excellent film-forming material, and adding fillers such as tetramethylammonium-montmorillonite (TMA-MMT) clay has significantly expanded its use in packaging applications. We first used all-atom (AA)…
Extreme mechanical processes such as strong lattice distortion and bond breakage during fracture are ubiquitous in nature and engineering, which often lead to catastrophic failure of structures. However, understanding the nucleation and…
Background: Multinucleon transfer (MNT) and quasifission (QF) processes are dominant processes in low-energy collisions of two heavy nuclei. They are expected to be useful to produce neutron-rich unstable nuclei. Nuclear dynamics leading to…
Suprathermal fusion reactions, initiated by energetic particles slowing down and scattering in dense plasmas, can modify the burn dynamics at inertial confinement fusion (ICF) regimes. A 0D time-dependent Monte-Carlo code has been developed…