Related papers: Beyond dpa: an atomistic framework for a quantitat…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
This review presents some of the challenges in constructing models of atomic nuclei starting from theoretical descriptions of the strong interaction between nucleons. The focus is on statistical computing and methods for analyzing the link…
Most atomic nuclei exhibit ellipsoidal shapes characterized by quadrupole deformation $\beta_2$ and triaxiality $\gamma$, and sometimes even a pear-like octupole deformation $\beta_3$. The STAR experiment introduced a new…
In this work we propose the application of a radiation damage model based on the introduction of deep level traps/recombination centers suitable for device level numerical simulation of radiation detectors at very high fluences (e.g.…
Relativistic models can be successfully applied to the description of compact star properties in nuclear astrophysics as well as to nuclear matter and finite nuclei properties, these studies taking place at low and moderate temperatures.…
To increase the scientific output of particle physics experiments, upgrades are underway at all major accelerator facilities to significantly improve the luminosity. Consequently, the solid-state detectors used in the experiments will…
The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…
We propose a hybrid scheme that interpolates smoothly the Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential with a newly developed deep learning potential energy model. The resulting DP-ZBL model can not only provide…
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 and predicting a material's performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires the knowledge of the structure, morphology and…
Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…
Experiments on the irradiation-induced suppression of the critical temperature in high-Tc superconductors are analyzed within the mean-field Abrikosov-Gor'kov-like approach. It is shown that the experimental data for YBa2Cu3O7 single…
We report the results of a large-scale modelling study of radiation damage effects in the nuclear waste form zirconolite. We particularly focus on the effects of radiation damage in amorphous zirconolite and have developed a new way to…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
In this talk we summarize the main results of our recent paper, Phys. Rev. C94, 014902, where we explore predictions of the wounded quark model for particle production and the properties of the initial state formed in ultra-relativistic…
We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
This proceeding discusses the impact of XUV/X-ray irradiation on materials, and how their response is affected by temperature, size, and structure. When materials are exposed to intense XUV/X-ray irradiation, they undergo a series of…
The failure of heterogeneous materials with microstructures is a complex process of damage nucleation, growth and localisation. This process spans multiple length scales and is challenging to simulate numerically due to its high…
Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular…