相关论文: Applicability of molecular statics simulation to p…

The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…

The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…

A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…

We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…

This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

Functionally Graded Material (FGM) is a type of advanced material consisting of two (or more) distinct substances with a constantly changing composition profile. FGM technologies have moved from their traditional use to advanced micro and…

Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we…

The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…

In the last decade, advances in molecular dynamics (MD) and Markov State Model (MSM) methodologies have made possible accurate and efficient estimation of kinetic rates and reactive pathways for complex biomolecular dynamics occurring on…

Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…

We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…

Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…

With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…

In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…

Reversible bipolar nano-switches that can be set and read electronically in a solid-state two-terminal device are very promising for applications. We have performed molecular-dynamics simulations that mimic systems with oxygen vacancies…

The objective of the present study was to develop an understanding of short single-stranded DNA (ssDNA) to assist the development of new DNA-based biosensors. A ssDNA model containing twelve bases was constructed from the 130-145 codon…

In this work, we review and analyze both the theoretical and numerical aspects of strongly and weakly coupled thermoelastic systems. By employing spectral analysis techniques and establishing uniform resolvent estimates, we derive uniform…

We present a combined experimental and computational study of the (110) cross-sectional surface of Mn $\delta$-doped GaAs samples. We focus our study on three different selected Mn defect configurations not previously studied in details,…

A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…