相关论文: Development of interatomic potential appropriate f…
Scaling field-effect transistors (FETs) into the sub-10-nm regime fundamentally alters the transport mechanism, challenging long-standing design rules. This study investigates monolayer TMD FETs with channel lengths from 12 nm to 3 nm,…
The intermolecular potential plays crucial roles in real-fluid interactions away from the ideal-gas equilibrium, such as supercritical fluid, high-enthalpy fluid, plasma interactions, etc. We propose a Boltzmann-weighted Full-dimensional…
We study the driven translocation of a semi-flexible polymer through a nanopore by means of a modified version of the iso-flux tension propagation theory (IFTP), and extensive molecular dynamics (MD) simulations. We show that in contrast to…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
We study the sensitivity of a collisional single-atom probe for ultracold gases. Inelastic spin-exchange collisions map information about the gas temperature T or external magnetic field B onto the quantum spin-population of single-atom…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
We present an automated benchmarking suite for face-centered-cubic (FCC) nickel that evaluates 47 quantitative metrics spanning both standard tests (equation of state, elastic constants, surface energies and phonons) and…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…
The relative stability among the multiple spin density wave (MSDW) states in fcc transition metals has been investigated on the basis of a Ginzburg-Landau type of free energy with terms up to the fourth order in magnetic moments. Obtained…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
A model is described, in which electrical breakdown in high-voltage systems is caused by stochastic fluctuations of the mobile dislocation population in the cathode. In this model, the mobile dislocation density normally fluctuates, with a…
Tetramethylammonium (TMA) cadmium azide, is a new perovskite-like compound which undergoes a series of first-order phase transitions, including a ferroelastic transition above room temperature. Understanding the order-disorder structural…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
This work addresses differences in predicted elastic fields created by dislocations either by the Phase Field Crystal (PFC) model, or by static Field Dislocation Mechanics (FDM). The PFC order parameter describes the topological content of…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…
The interfacial free energy is a central quantity in crystallization from the meta-stable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous…