相关论文: Atomistic Relaxation Process in a Ni3Al Ordered Ph…

We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…

Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…

The atomic ordering in complex perovskite alloys is investigated by the cluster variation method (CVM). For the 1/3\{111\}-type ordered structure, the order-disorder phase transition is the first order, and the order parameter of the 1:2…

Linear Programming (LP) relaxations have become powerful tools for finding the most probable (MAP) configuration in graphical models. These relaxations can be solved efficiently using message-passing algorithms such as belief propagation…

To elucidate the atomistic diffusion mechanism responsible for the rapid diffusion in alkali halide nano particles, called Spontaneous Mixing, we execute molecular dynamics simulations with empirical models for KCl-KBr, NaCl-NaBr, RbCl-RbBr…

The determination of the mobility of parallel mechanisms (PM) is a fundamental problem. An automatic and intelligent analysis platform will be a significant tool for the design and optimization of mechanical systems. Based on the theory of…

In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…

Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…

Field evaporation in atom probe tomography (APT) includes known processes related to surface migration of atoms, such as the so-called roll-up mechanism. They lead to trajectory aberrations and artefacts on the detector. These processes are…

The kinetics of ordering and concurrent ordering and clustering is analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. A simplified energy eigenstructure, or…

Charge transport processes in disordered complex media are accompanied by anomalously slow relaxation for which usually a broad distribution of relaxation times is adopted. To account for those properties of the environment, a standard…

Zr and Sc precipitate in aluminum alloys to form the compounds Al3Zr and Al3Sc which for low supersaturations of the solid solution have the L12 structure. The aim of the present study is to model at an atomic scale this kinetics of…

We investigate the role of the nuclear spin quantum dynamics in hyperfine-induced spin relaxation of hopping carriers in organic semiconductors. The fast hopping regime with a small carrier spin precession during a waiting time between hops…

We demonstrate that the straightforward application of the Nudged Elastic Band (NEB) method does not determine the correct Peierls barrier of 1/2<111> screw dislocations in BCC metals. Although this method guarantees that the states…

Poor scaling of dynamics simulations with number of dimensions is currently a major limiting factor in the simulation of photochemical processes. In this work, we investigate ways to reduce the dimensionality of many-atom systems with a…

Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…

Spin relaxometry based on quantum spin systems has developed as a valuable tool in medical and condensed matter systems, offering the advantage of operating without the need for external DC or RF fields. Spin relaxometry with…

Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…

The Cluster Variation Method (CVM) is applied to the Ishibashi model for ammonium dihydrogen phosphate ($\rm NH_{4}H_{2}PO_{4}$) of a typical hydrogen bonded anti-ferroelectric crystal. The staggered and the uniform susceptibility without…

A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…