Related papers: Applicability of molecular statics simulation to p…
The application of molecular dynamics (MD) simulations to quasistatic loading is severely limited by the large separation between atomic vibration timescales and experimentally relevant deformation rates. In this work we employ the…
We investigate the effects of topological defects (dislocations) to the ground state of the solid-on-solid (SOS) model on a simple cubic disordered substrate utilizing the min-cost-flow algorithm from combinatorial optimization. The…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-concept spintronic devices [2-4]. A major hurdle for realistic…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
We introduce a shell-model theory that combines traditional spherical states, which yield a diagonal representation of the usual single-particle interaction, with collective configurations that track deformations, and test the validity of…
In this chapter quantum many body theoretical methods have been used to study properties of GaAs - and InAs - based, small semiconductor compound quantum dots (QDs) containing manganese or vanadium atoms. Interest to such systems has grown…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
In recent years there has been renewed interest in the behavior of dislocations in crystals that exhibit strong atomic scale disorder, as typical of compositionally complex single phase alloys. The behavior of dislocations in such crystals…
Experimental investigations of the phase transition in GeTe provide contradictory conclusions regarding the nature of the phase transition. Considering growing interest in technological applications of GeTe, settling these disputes is of…
Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials. Computational approaches used in dierent communities,…
We compare predictions of cooled masses and cooling rates from three stripped-down Semi-Analytic Models (SAMs) of galaxy formation with the results of N-body+SPH simulations with gas particle mass of 3.9x10^6 Msun, where radiative cooling…
The mechanical properties of Mg-Al alloys are greatly influenced by the complex intermetallic phase Mg$_{17}$Al$_{12}$, which is the most dominant precipitate found in this alloy system. The interaction of basal edge and 30$^\text{o}$…
I review recent results from numerical simulations on the structure and dynamics of the ISM, and attempt to put together a coherent dynamical scenario. In particular, I discuss results on 1) the spatial distribution of the gas components,…
The speed-stress relation for gliding edge dislocations was experimentally measured for the first time. The experimental system used, a two-dimensional plasma crystal, allowed observation of individual dislocations at the "atomistic" level…
We theoretically propose and experimentally demonstrate the use of motional sidebands in a trapped ensemble of $^{87}$Rb atoms to engineer tunable long-range XXZ spin models. We benchmark our simulator by probing a ferromagnetic to…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…