相关论文: OKMC simulations of Fe-C systems under irradiation…

Neutron irradiation induces in steels nanostructural changes, which are at the origin of the mechanical degradation that these materials experience during operation in nuclear power plants. Some of these effects can be studied by using as…

This work extends our Object Kinetic Monte Carlo model for neutron irradiation-induced nanostructure evolution in Fe-C alloys to consider higher irradiation temperatures. The previous study concentrated on irradiation temperatures < 370 K.…

While developing nuclear materials, predicting their behavior under long-term irradiation regimes spanning decades poses a significant challenge. We developed a novel Kinetic Monte Carlo (KMC) model to explore the precipitation behavior of…

Experimental results show significant difference between neutrons and ions irradiation of alloys, while the underlying reasons remain unclear. Herein, we performed object kinetic Monte Carlo (OKMC) simulations on void evolution in Fe-Cr…

In this work we introduce the Object Kinetic Monte Carlo (OKMC) simulator MMonCa and simulate the defect evolution in three different materials. We start by explaining the theory of OKMC and showing some details of how such theory is…

Fe-Cr binary alloys serve as simplified model systems to study irradiation damage relevant to fusion structural materials. Here, Fe-3%Cr and Fe-5%Cr samples were irradiated with 4 MeV Fe ions under a dose rate of 4x10^5 dpa/s across a…

This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…

A Kinetic Monte Carlo (KMC) model was created to simulate the insertion of transmutation He atoms into nanostructured ferritic alloys (NFAs) under neutron irradiation. Interstitial He atoms migrate through the NFA until becoming trapped in…

Because of new telescopes that will dramatically improve our knowledge of the interstellar medium, chemical models will have to be used to simulate the chemistry of many regions with diverse properties. To make these models more robust, it…

Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…

Ion-irradiated FeCr alloys are useful for understanding and predicting neutron-damage in the structural steels of future nuclear reactors. Previous studies have largely focused on the structure of irradiation-induced defects, probed by…

We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…

A kinetic Monte Carlo simulations with model asymmetry in binary Fe-Cu alloy leading to the same microstructure are presented. A method based on thermodynamic data for calculation of interatomic potentials dependent on model asymmetry is…

We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new method for tolerant classification of atomistic local-environments that is invariant under Euclidean-transformations and permutations of atoms. Our method…

Understanding the mechanisms of plasticity in structural steels is essential for the operation of next-generation fusion reactors. Elemental composition, particularly the amount of Cr present, and irradiation can have separate and…

This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…

The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change…

We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…

Object kinetic Montecarlo (OkMC) is a fundamental tool for modeling defect evolution in volumes and times far beyond atomistic models. The elastic interaction between defects is classically considered using a dipolar approximation but this…

This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…