Related papers: Molecular Dynamics Simulations of Collision Cascad…
Niobium (Nb) and its alloys are extensively used in various technological applications owing to their favorable mechanical, thermal and irradiation properties. Accurately modeling Nb under irradiation is essential for predicting…
In this work, a many-body potential of Nb for radiation damage simulation was developed based on EAM, and most of the point defects of Nb can be predicted properly by this potential. By using the constructed potential, the…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
The size and morphology of defect clusters formed during primary damage play a crucial role in the subsequent microstructural evolution of irradiated materials. Molecular dynamics (MD) simulations of collision cascades in tungsten (W) were…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…
Using quantum molecular dynamics simulations, we investigate the formation of fragments in symmetric reactions between beam energies of E=30AMeV and 600AMeV. After a comparison with existing data we investigate some observables relevant to…
The study of the structure of odd-mass nuclei in regions characterized by the interplay of multiple particle-hole configurations represents a major challenge in nuclear structure physics. The odd-mass niobium isotopes ($Z = 41$), located…
Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty one data points of primary knock-on atom (PKA) energies ranging from 100 eV…
We report a statistical analysis of sizes and compositions of clusters produced in cascades during irradiation of SiC. The results are obtained using molecular dynamics (MD) simulations of cascades caused by primary knock-on atoms (PKAs)…
Simulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic potentials have shown sufficiently high…
Understanding the nature of irradiation damage often requires a multi-scale and multi-physics approach, i.e. it requires a significant amount of information from experiments, simulations and phenomenological models. This paper focuses on…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
Recent experiments on in-situ high-energy self-ion irradiation of tungsten (W) show the occurrence of unusual cascade damage effects resulting from single ion impacts, shedding light on the nature of radiation damage expected in the…
Accurate prediction of radiation damage in YBa$_2$Cu$3$O${7-\delta}$ (YBCO) is essential for assessing the performance of high-temperature superconducting (HTS) tapes in compact fusion reactors. Existing empirical interatomic potentials…
High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…