Related papers: High-precision molecular dynamics simulation of UO…
We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…
Efficient simulation of complex plasma dynamics is crucial for advancing fusion energy research. Particle-in-Cell (PIC) Monte Carlo (MC) simulations provide insights into plasma behavior, including turbulence and confinement, which are…
Muon catalyzed fusion in deuterium has traditionally been studied in gaseous and liquid targets. The TRIUMF solid-hydrogen-layer target system has been used to study the fusion reaction rates in the solid phase of D_2 at a target…
Vanadium is a transition metal with multiple oxidation states and V2O5 is the most stable form among them. Besides catalysis, chemical sensing and photo-chromatic applications, V2O5 is also reported to exhibit a semiconductor to metal…
We study the generation and space-time evolution of fluid acceleration in heavy-ion collisions using AMPT and UrQMD transport models combined with a Gaussian smearing method. The peak proper acceleration reaches several hundred MeV, with…
An angular-dependent potential for the U-Nb system is developed based on an existing ADP for U and a new EAM potential for Nb through fitting flexible cross-interaction functions and alloy parameters to experimental and first-principles…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
The effect of annealing in high pressure oxygen atmosphere on superconducting transition temperatures for ceramic samples of magnetic superconductor europium based 1222 ruthenocuprate was studied. It was shown that the properties of the…
From a general model of the Mn oxides R_{1-x}A_{x}MnO_3, we derive an effective Hamiltonian in the low-energy subspace using the projection operator method, in which a novel coupling between the spin and orbital degrees of freedom is…
Solid MgB$_2$ has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first non-trivial application of a novel…
This work presents an investigation of the thermophysical properties of paramagnetic uranium mononitride (UN) using ab initio molecular dynamics (AIMD) simulations combined with the disordered local moment (DLM) approach. This methodology…
Vanadium dioxide (VO2) is a model system that has been used to understand closely-occurring multiband electronic (Mott) and structural (Peierls) transitions for over half a century due to continued scientific and technological interests.…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
We have performed magnetization measurements at high magnetic fields of up to 53 T on single crystals of a uranium heavy-fermion compound U$_2$Zn$_{17}$ grown by the Bridgman method. In the antiferromagnetic state below the N\'{e}el…
Nonequilibrium phase transitions driven by light pulses represent a rapidly developing field in condensed matter physics. As one of the archetypal strongly correlated materials, vanadium dioxide (VO2) undergoes a structural phase transition…
Ultrafast photoexcitation is an emerging route to selective control of phase transitions. However, it is difficult to determine which modes govern the transformation and how effectively they are targeted by photoexcitation. This is…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
In this work we developed a practical and general modeling approach for thermal conductivity of metals and metal alloys that integrates ab initio and semiempirical physics-based models to maximize the strengths of both techniques. The…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
Uranium borides are promising candidate fuel forms for use in advanced nuclear reactors due to their high thermal conductivity and potential for dual use as both fuel and burnable absorber materials. In this work, uranium tetraboride…