Related papers: Nanoindentation simulations for copper and tungste…
Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufacturing offers geometrical design freedom and rapid…
Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…
We introduce a machine-learning interatomic potential for tungsten using the Gaussian Approximation Potential framework. We specifically focus on properties relevant for simulations of radiation-induced collision cascades and the damage…
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…
Machine-learned interatomic potentials enable large systems to be simulated for long time scales at near ab-initio accuracy. This accuracy is achieved by fitting extremely flexible model architectures to high quality reference data. In…
We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…
This paper describes atomistic simulations of deformation and fracture of Al reinforced with carbon nanotubes (CNTs). We use density functional theory (DFT) to understand the energetics of Al-graphene interfaces and gain reference data for…
Recent Atomic Force Microscope (AFM) nanoindentation experiments measuring mechanical response of the protein shells of viruses have provided a quantitative description of their strength and elasticity. To better understand and interpret…
We present design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybrid quantum-mechanical/molecular-mechanical (QM/MM)…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
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…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Nanometric solid solution alloys are utilized in a broad range of fields, including catalysis, energy storage, medical application, and sensor technology. Unfortunately, the synthesis of these alloys becomes increasingly challenging as the…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…
Much scientific and practical interest is currently focused on the atomic-scale mechanical behaviors of metallic nanocrystals with different crystal structures at room temperature, while the high-temperature plastic deformation in tungsten…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
We present molecular dynamics (MD) simulations of radiation damage in pure Fe nanoparticles (NP) and bimetallic FeCu core-shell nanoparticles (CSNP). The CSNP includes a perfect body centered cubic (bcc) Fe core coated with a face-centered…
Austenitic stainless steels with low carbon have exceptional mechanical properties and are capable to reduce embrittlement, due to high chromium and nickel alloying, thus they are very attractive for efficient energy production in extreme…
The central challenge for describing the dynamics in open quantum systems is that the Hilbert space of typical environments is too large to be treated exactly. In some cases, such as when the environment has a short memory time or only…