arXiv subjects

Daniel R. Mason

Publications and source records attributed to Daniel R. Mason.

15 recordsLinked to original sources

arXiv2025

The effect of multi-occupancy traps on the diffusion and retention of multiple hydrogen isotopes in irradiated tungsten and vanadium

We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes (HI) with multi-occupancy traps parameterized by first principles calculations. We show that it is often acceptable to reduce the complexity of the coupled differential equations for gas evolution by taking the dynamic steady state, a generalisation of the Oriani equilibrium for multiple isotopes and multi-occupancy traps. The effective gas diffusivity varies most with mobile fraction when the total gas concentration approximates the trap density. We show HI binding to a monovacancy in vanadium produces a non-monotonic dependence between diffusivity and gas concentration, unlike the tungsten system. We demonstrate the difference between multiple single occupancy traps and multi-occupancy traps in long-term diffusion dynamics. The applicability of the multi-occupancy, multi-isotope model in steady state is assessed by comparison to an isotope exchange experiment between hydrogen and deuterium in self-ion irradiated tungsten. The vacancy distribution is estimated with molecular dynamics, and the retention across sample depth shows good agreement with experiment using no fitting parameters.

cond-mat.mtrl-sci↗

arXiv2025

Energy evolution in nanocrystalline iron driven by collision cascades

Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate collision cascades in nanocrystalline iron and compare these to collision cascades in initially defect free single crystals. We create nanocrystalline samples via Voronoi tessellation of initially randomly placed grain seeds and via severe plastic shearing. An irradiation induced annealing is observed whereby after ~ 2 displacements per atom (dpa), irradiation drives all simulation cells to a single crystalline state. Irradiation-induced defects that distort the lattice generate elastic strain, so we use excess potential energy as a measure of defect content. At low doses, the Voronoi samples feature a few large, low energy grains, whereas the sheared samples show many small, high energy grains due to the high defect and grain boundary content caused by severe deformation. As dose increases beyond 1 dpa however, all nanocrystalline samples converge to a similar behaviour. Excess potential energy mirrors this trend, plateauing above ~ 4 dpa. We hypothesise that the initially pristine cells will also reach a similar plateau after 5 dpa, which is seemingly confirmed by running a single instance of each cell type to 10 dpa. A model is developed to explain the energy evolution.

cond-mat.mtrl-sci↗

arXiv2025

An empirical potential to simulate helium and hydrogen in highly irradiated tungsten

Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics simulations. The focus of this study is to develop a fast EAM potential for the interactions among the three elements (W, H, and He), fitted to accurately reproduce both the ab initio formation energies and relaxation volumes of small defect clusters containing light gases within tungsten. The potential enables the study of tungsten under irradiation and in the presence of light gases. To demonstrate the utility of the potential, we construct a thermodynamically motivated model for predicting the energetics of light-gas-filled voids. The model is then validated through molecular dynamics simulations with our new potential.

cond-mat.mtrl-sci↗

arXiv2025

Atomistic simulations of irradiation damage on the engineering timescale: Examining the dose rate effect in tungsten

The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental data is sparse or unavailable, however, fundamental limitations of the method make it infeasible to replicate the experimental timescale spanning from seconds to hours. Here, we present an atomistic simulation method where the motion of vacancies is accelerated, while the fast degrees of freedom are propagated with standard molecular dynamics. The resulting method is free of adjustable parameters and can predict microstructural evolution under irradiation at elevated temperatures. Simulating the microstructural evolution of tungsten under irradiation at dose rates of $10^{-5}$, $10^{-4}$, and $10^{-3}$ dpa/second, we find that increasing the temperature or reducing the dose rate primarily results in a reduction of the steady-state defect concentration, in qualitative agreement with deuterium retention and post-irradiation resistivity recovery experiments. The formation of a nanoscale void is observed if a system initially containing a large dislocation loop is irradiated. We present a minimally simple rate theory model which reproduces the time-dependent defect concentration and volume swelling behaviour obtained from the simulations.

cond-mat.mtrl-sci↗

arXiv2025

Atomistic and experimental study of microstructural evolution in nanocrystalline iron subjected to irradiation

Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in nanocrystalline iron and compare the damage evolution to that observed in initially perfect, single crystalline iron. The nanocrystalline material is generated either by Voronoi tessellation or severe plastic shearing. Upon irradiation, the grains in nanocrystalline simulations coarsen, with all ultimately becoming single crystalline above 2 dpa. Above a damage dose of 1 dpa, nanocrystalline cells show a lower dislocation density and lower lattice swelling than their initially pristine counterparts. Experimental X-ray diffraction data is collected on nanocrystalline iron samples subjected to self-ion irradiation. Line profile analysis data agrees with the trends observed in the atomistic simulations, revealing the presence of an irradiation induced annealing process, with a clear reduction in micro-strain with increasing dose. We attempt to determine why some grains in our atomistic simulations grow, while others shrink, by creating a Toy Model that simulates volume exchange between grains based on different hypothesised exchange mechanisms. This suggests that irradiation-induced grain growth is consistent with random growth.

cond-mat.mtrl-sci↗

arXiv2024

Atomistic simulations of athermal irradiation creep and swelling of copper and tungsten in the high dose limit

Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects that then interact and coalesce in the presence of internal and external stress. We investigate how copper and tungsten swell and deform under various applied stress states in the low- and high-energy irradiation limits. Simulations show that the two metals respond in a qualitatively similar manner, in a remarkable deviation from the fundamentally different low-temperature plastic behaviour of bcc and fcc. The deviatoric part of plastic strain is particularly sensitive to applied stress, leading to anisotropic dimensional changes. At the same time, the volume change, vacancy content and dislocation density are almost insensitive to the applied stress. Low- as opposed to high-energy irradiation gives rise to greater swelling, faster creep, and higher defect content for the same dose. Simulations show that even at low temperatures, where thermal creep is absent, irradiation results in a stress-dependent irreversible anisotropic deformation of considerable magnitude, with the orientation aligned with the orientation of applied stress. To model the high dose microstructures, we develop an algorithm that at the cost of about 25% overestimation of the defect content is up to ten times faster than collision cascade simulations. The direct time integration of equations of motion of atoms in cascades is replaced by the minimisation of energy of molten spherical regions; multiple insertion of molten zones and the subsequent relaxation steps simulate the increasing radiation exposure.

cond-mat.mtrl-sci↗

arXiv2024

Fast low-temperature irradiation creep driven by athermal defect dynamics

The occurrence of high stress concentrations in reactor components is a still intractable phenomenon encountered in fusion reactor design. We observe and quantitatively model a non-linear high-dose radiation mediated microstructure evolution effect that facilitates fast stress relaxation in the most challenging low-temperature limit. In situ observations of a tensioned tungsten wire exposed to a high-energy ion beam show that internal stress of up to 2 GPa relaxes within minutes, with the extent and time-scale of relaxation accurately predicted by a parameter-free multiscale model informed by atomistic simulations. As opposed to conventional notions of radiation creep, the effect arises from the self-organisation of nanoscale crystal defects, athermally coalescing into extended polarized dislocation networks that compensate and alleviate the external stress.

cond-mat.mtrl-sci↗

arXiv2023

Atomistic Study of Irradiation-Induced Plastic and Lattice Strain in Tungsten

We demonstrate a practical way to perform decomposition of the elasto-plastic deformation directly from atomistic simulation snapshots. Through molecular dynamics simulations on a large single crystal, we elucidate the intricate process of converting plastic strain, atomic strain, and rigid rotation during irradiation. Our study highlights how prismatic dislocation loops act as initiators of plastic strain effects in heavily irradiated metals, resulting in experimentally measurable alterations in lattice strain. We show the onset of plastic strain starts to emerge at high dose, leading to the spontaneous emergence of dislocation creep and irradiation-induced lattice swelling. This phenomenon arises from the agglomeration of dislocation loops into a dislocation network. Furthermore, our numerical framework enables us to categorize the plastic transformation into two distinct types: pure slip events and slip events accompanied by lattice swelling. The latter type is particularly responsible for the observed divergence in interstitial and vacancy counts, and also impacts the behavior of dislocations, potentially activating non-conventional slip systems.

cond-mat.mtrl-sci↗

arXiv2023

An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten

We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small defect clusters, and to the interaction energy between hydrogen isotopes and typical irradiation-induced defects in tungsten. We conclude that the energy ordering of defects changes with the ratio of H atoms to point defects, indicating that this potential is suitable for exploring mechanisms of trap mutation, including vacancy loop to plate-like void transformations.

cond-mat.mtrl-sci↗

arXiv2022

Microstructure of a heavily irradiated metal exposed to a spectrum of atomic recoils

At temperatures below the onset of vacancy migration, metals exposed to energetic ions develop dynamically fluctuating steady-state microstructures. Statistical properties of these microstructures in the asymptotic high exposure limit are not universal and vary depending on the energy and mass of the incident ions. We develop a model for the microstructure of an ion-irradiated metal under athermal conditions, where internal stress fluctuations dominate the kinetics of structural evolution. The balance between defect production and recombination depends sensitively not only on the total exposure to irradiation, defined by the dose, but also on the energy of the incident particles. The model predicts the defect content in the high dose limit as an integral of the spectrum of primary knock-on atom energies, with the finding that low energy ions produce a significantly higher amount of damage than high energy ions.

cond-mat.mtrl-sci↗

arXiv2022

Volume of a dislocation network

We derive a simple analytical line integral expression for the relaxation volume tensor of an arbitrary interconnected dislocation network. This quantity determines the magnitude of dislocation contribution to the dimensional changes and volumetric swelling of a material, and highlights the fundamental dual role of dislocations as sources of internal strain as well as carriers of plastic deformation. To illustrate applications of the method, we compute the relaxation volume of a stacking fault tetrahedron, a defect commonly occurring in fcc metals; the volume of an unusual tetrahedral configuration formed by the (a/2)<111> and a<001> dislocations in a bcc metal; and estimate the relative contribution of extended dislocations to the volume relaxation of heavily irradiated tungsten.

cond-mat.mtrl-sci↗

arXiv2021

Parameter-free quantitative simulation of high dose microstructure and hydrogen retention in ion-irradiated tungsten

Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of highly damaged materials - exposed to over 0.1 displacements per atom (dpa) - where asymptotic saturation is observed, for example tungsten facing the plasma in a fusion tokamak reactor, is difficult because a highly damaged microstructure cannot be treated as weakly interacting isolated defect traps. In this paper we develop computational techniques to find the defect content in highly irradiated materials without adjustable parameters. First we show how to generate converged high dose (>1 dpa) microstructures using a combination of the creation-relaxation algorithm and molecular dynamics simulations of collision cascades. Then we make robust estimates of point defects and void regions with simple developments of the Wigner-Seitz decomposition of lattice sites. We use our estimates of the void surface area to predict the deuterium retention capacity of tungsten as a function of dose. This is then compared to 3He nuclear reaction analysis (NRA) measurements of tungsten samples self-irradiated at 290 K to different damage doses and exposed to deuterium plasma at low energy at 370 K. We show that our simulated microstructures give an excellent match to the experimental data, with both model and experiment showing 1.5-2.0 at.% deuterium retained in tungsten in the limit of high dose.

cond-mat.mtrl-sci↗

arXiv2020

Observation of transient and asymptotic driven structural states of tungsten exposed to irradiation

Combining spatially resolved X-ray Laue diffraction with atomic-scale simulations, we observe how ion-irradiated tungsten undergoes a series of non-linear structural transformations with increasing irradiation exposure. Nanoscale defect-induced deformations accumulating above 0.02 displacements per atom (dpa) lead to highly fluctuating strains at ~0.1 dpa, collapsing into a driven quasi-steady structural state above ~1 dpa. The driven asymptotic state is characterized by finely dispersed vacancy defects coexisting with an extended dislocation network, and exhibits positive volumetric swelling due to the creation of new crystallographic planes through self-interstitial coalescence, but negative lattice strain.

cond-mat.mtrl-sci↗

arXiv2019

Atomistic-Object Kinetic Monte Carlo simulations of irradiation damage in tungsten

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 merge them together. This gradually constructs a database of atomic configurations -- a set of relevant defect objects and their possible events generated on-the-fly. Elastic interactions are handled within objects with empirical potentials at short distances, and between spatially distinct objects using the dipole tensor formalism. The model is shown to evolve mobile interstitial clusters in tungsten faster than an equivalent molecular dynamics simulation, even at elevated temperatures. We apply the model to the evolution of complex defects generated using molecular dynamics simulations of primary radiation damage in tungsten. We show that we can evolve defect structures formed in cascade simulations to experimentally observable timescales of seconds while retaining atomistic detail. We conclude that the first few nanoseconds of simulation following cascade initiation would be better performed using molecular dynamics, as this will capture some of the near-temperature-independent evolution of small highly-mobile interstitial clusters. We also conclude that, for the 20keV PKA cascades annealing simulations considered here, internal relaxations of sessile objects difficult to capture using conventional object KMC with idealised object geometries establish the conditions for long timescale evolution.

cond-mat.mtrl-sci↗

arXiv2015

Non-Contact Measurement of Thermal Diffusivity in Ion-Implanted Nuclear Materials

Knowledge of mechanical and physical property evolution due to irradiation damage is essential for the development of future fission and fusion reactors. Ion-irradiation provides an excellent proxy for studying irradiation damage, allowing high damage doses without sample activation. Limited ion-penetration-depth means that only few-micron-thick damaged layers are produced. Substantial effort has been devoted to probing the mechanical properties of these thin implanted layers. Yet, whilst key to reactor design, their thermal transport properties remain largely unexplored due to a lack of suitable measurement techniques. Here we demonstrate non-contact thermal diffusivity measurements in ion-implanted tungsten for nuclear fusion armour. Alloying with transmutation elements and the interaction of retained gas with implantation-induced defects both lead to dramatic reductions in thermal diffusivity. These changes are well captured by our modelling approaches. Our observations have important implications for the design of future fusion power plants.

cond-mat.mtrl-sci↗