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DOE OSTI2025

Interpretation of Ion Irradiation and Neutron Irradiation Damage in Additively Manufactured 316 Stainless Steel using Multiscale Modeling

The accelerated adoption of nuclear energy necessitates advanced manufacturing technologies, such as additive manufacturing, to meet heightened supply chain requirements and support innovative reactor technologies. Due to the unique microstructural characteristics of additively manufactured materials under distinct solidification conditions, comprehensive evaluation of their performance in reactor environments is essential. The Advanced Materials and Manufacturing Technologies program under the Department of Energy's Office of Nuclear Energy focuses on understanding the irradiation performance and damage evolution of laser powder bed fusion 316 stainless steel, with an emphasis on integrating ion and neutron irradiation data to accelerate the development and qualification of materials for advanced nuclear reactor applications. While ion irradiation is a cost- and time-effective method, modeling and simulation are required to interpret the data for the broader range of irradiation conditions encountered in advanced reactors. In fiscal year 2025, integrated multiscale modeling and simulations were conducted to assess irradiation damage in additively manufactured 316 stainless steel. Key outcomes include predictions of chromium enrichment at grain boundaries, nickel enrichment at dislocation cell walls and void surfaces, and heterogeneous void evolution under ion and neutron irradiation conditions. Cluster dynamics simulations revealed the coarsening of voids at high irradiation temperatures and the suppression of void growth by high network dislocation density, while also demonstrating significant growth and coarsening of voids and self-interstitial atom loops at low dose rates. Machine learning-accelerated atomistic simulations highlighted the impact of the local environment and chromium concentration on vacancy diffusivity, providing key insights on the influence of composition on void swelling and radiation-induced segregation. Additionally, molecular dynamics simulations demonstrated the presence of defect production bias and a significant effect of carbon content on defect cluster behavior. These combined efforts aim to predict the performance of additively manufactured materials under various reactor conditions, supporting their qualification for nuclear reactor applications by interpreting ion irradiation data. This report underscores the potential of integrated multiscale modeling to analyze ion irradiation data in the effort to accelerate the qualification of additively manufactured materials for nuclear reactor components.

316 stainless steel↗

DOE OSTI2026

Collision Tracking in OpenMC: Methods and Applications in Neutron Noise, Neutron Imaging, Time-of-Flight, and Multiplicity Counting

We present the development and application of a collision tracking feature within the OpenMC Monte Carlo particle transport code, designed for diverse applications such as neutron spectroscopy, scatter camera system, neutron noise, and multiplicity counting simulations. This feature enables the tracking of individual particle collisions, with potential applications in nuclear nonproliferation, reactor physics, and nuclear security. Additionally, the feature holds potential for the calibration of neutron detectors, specifically in converting light output into energy deposited within the detectors. The implementation consists of a set of filters—such as reaction type, energy, cell, and material—that constrain the set of collisions that are tracked, extensions to the Python API to enable simple input specification, and support for writing either OpenMC’s native HDF5-based format or the Monte Carlo particle list format. This feature was added to the official OpenMC release in version 0.15.3. In this work, the feature will be applied to showcase scenarios such as time-of-flight simulations, scatter-camera imaging for neutron source localization, neutron-noise analysis to extract integral kinetic parameters such as the prompt decay constant α, and multiplicity counting to estimate the mass of special nuclear materials. Ultimately, this feature aims to expand the application scope of open-source Monte Carlo particle transport codes such as OpenMC.

Monte Carlo code↗

DOE OSTI2025

ARCADE Analysis Methods & Validation Pathway

The Advanced Reactor Cyber Analysis and Development Environment (ARCADE) provides an automated analysis system which supports risk-informed performance based (RIPB) evaluations of nuclear control systems. Every possible cyber threat which could lead to consequence is identified by simulating the unsafe control action sequences which transform digital harm into physical harm. Eliminating the simulation of complex digital cyber attack chains cuts out unnecessary computational overhead and focuses directly on the physics of cyber-physical attacks. This focus enables designers to make informed decisions which can entirely eliminate categories of cyber threats against advanced reactors through the physical nature of the plant design. This narrowing of cyber threat against nuclear power plants through the physics of the system is intended to make any remaining threat management and cost efficient. This is the goal of the Tiered Cyber Analysis (TCA) outlined in NRC Draft Regulation Guide (RG) 5.96, which provides a RIPB cybersecurity approach for new reactors. ARCADE has been custom developed to meet the demands of the rigorous analysis required in Tier 1 of the TCA, which forms the foundation of the TCA process. Currently, ARCADE is still under development, but has made significant leaps in capability. A pilot analysis on the opensource Asherah simulator was performed which demonstrated key functionality goals. The next stage of ARCADE development involves improvements to the applications which support the analysis system, and enabling the analysis system to utilize the full suite of unsafe control action simulations. Since the analysis method’s core functions are complete, validation of the analysis method will be started concurrent to the next development stages. The automated analysis ARCADE will provide can radically change the cybersecurity design process for advanced reactors, reducing the cost of security implementation while enhancing cyber resilience. The pathway for ARCADE’s development to this goal has become much clearer. The majority of technical hurdles have been cleared, and the remaining development needs have been solidified. ARCADE is now capable of assisting the advanced reactor design process and directly support advanced reactor industry RIPB practices.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Characterizing Reactor Operations from Realistic Simulated Environmental Samples: Combining High-Performance Computing and Data Analytics

Environmental sampling is a common technique employed by inspectors and facility operators in nuclear safeguards, proliferation detection, and process monitoring contexts. Interpreting measurements performed on samples or collections of samples and ensuring the information extracted is accurate and precise is difficult. To date, these analyses have relied on simulated data to enable systematic studies; however, these models are inherently limited by the fidelity of the models and the implicit spatial averaging of isotopic composition or other signatures of interest. To advance this capability, we have refined the spatial discretization and expanded the range of physics in the simulation codes we use to perform reactor simulations and depletion calculations. This allows us to generate data that are more representative of real environmental samples, especially for the length scale of the isotopic composition and associated variation. Accordingly, these new data allow a more realistic assessment of traditional and new data analytic analysis methods. Here we present motivation for developing reactor simulations using high-performance computing methods and resources, impacts of these new simulations on our assessment of data analysis and interpretation methods, and initial results of developing and systematically testing data analytic methods designed to overcome the challenges expected of real-world samples. We also quantify the performance of these analyses using defensible statistical methods.

Dayman, Ken J.↗

DOE OSTI2024

Effect of a collapsing gas bubble on the shock-to-detonation transition in liquid nitromethane

We studied the shock-induced collapse of butane gas bubbles in the homogeneous explosive nitromethane (NM) to investigate the effects of hot spot formation on the detonation process. A butane bubble was injected into a sample of NM, and a shock wave from a flat plate impactor compressed the bubble, creating a localized hot spot. We measured shock and detonation wave speeds with optical velocimetry, and we used a high-speed camera to image the shock propagation and bubble collapse processes. A multiband optical fiber pyrometer measured the time-resolved thermal radiance, and we used the results and emissivity values extracted from spectral fits to estimate temperatures. We measured the characteristics of the shock-to-detonation transition in NM with and without a bubble. All experiments were performed at shock pressures near 8 GPa, where neat NM can detonate. A single bubble in this system was shown to sensitize NM, leading to a reduced run-to-detonation time. We used hydrodynamic modeling to predict shock wave propagation, the extent of chemical reaction, and subsequent temperature rise from the collapsing bubble. We used a temperature-dependent Arrhenius burn model for simulations, and it yielded much better results than reactive burn models that depend only on pressure and density.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Experimentally Validated Computational Modeling of Creep and Creep-Cracking for Nuclear Concrete Structures

In a Nuclear Power Plant, one of the most important components is the concrete nuclear reactor cavity, which serves both a structural and protective function as the biological radiation shield. Given that creep has been identified as a major knowledge gap in the assessment of nuclear structures (NUREG/CR-7153), this work helps to further the understanding of creep behavior of massive concrete containment structures for decades to enable safe and long-term operation of these facilities. This project has developed a robust, experimentally validated model to predict creep in nuclear concrete structures for up 60 years using short-term creep data thereby enabling a longer service life of critical facilities and early detection of structural failure. The work presented in this report is a pairing of computational and experimental methods. For the first time, the time temperature superposition (TTS) principle was successfully used to generate a uniaxial creep compliance master curve to predict mortar creep response for up to 22,500 days (nearly 60 years) at a reference temperature of 20°C. These data were used as input into finite element analysis (FEA) codes that use highly realistic random, 3D concrete microstructures from reconstructed coarse limestone aggregates. Finite element analysis performed provides the ability to quickly upscale mortar viscoelastic behavior to long-term concrete creep/relaxation data. A master creep compliance curve, constructed from the TTS principle, spanning 27 years, was used to validate two and a half decades of simulated concrete creep. Concurrently, three different simulated wall specimens were designed to mimic the behavior of post-tensioned concrete nuclear containment facility vessel walls over time as a result of concrete creep. The specimens were designed with different thicknesses, transverse and longitudinal reinforcement ratios, and level of post-tensioning stress. Each specimen contained various instrumentation to measure internal concrete temperature, concrete strain, and post-tensioning strain hourly for over 3 years. The concrete creep model developed in this project, based on the FEA concrete simulations, was applied to simulate the structural-scale experiments of prestressed concrete walls conducted in this project using the Grizzly code. These models can represent the effects of reinforcing and prestressing. Although there are some discrepancies with the experimental data, the model can predict the overall trends of the creep response in these experiments. One of these experimental models was also applied to an extended time to demonstrate how the findings from this study can be used to predict the behavior of actual structures of interest that have been in service for extended periods of time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Multigroup cross section generation capability in GRIFFIN

GRIFFIN is an advanced reactor multiphysics application built on the object-oriented simulation environment (MOOSE) and is jointly developed by Idaho National Laboratory and Argonne National Laboratory. The cross section application programming interface, originally developed for the PROTEUS code, has been integrated into GRIFFIN to prepare cross sections for thermal reactor applications with heterogeneous geometries. Additional improvements have been made by implementing an on-the-fly slowing down method, a double heterogeneity treatment capability, and updating the procedure to generate the fine multigroup library. The cross section preparation capability in GRIFFIN was verified for graphite-moderated TRISO fuel-based reactor benchmark problems: unit-cell problems of VHTR and EMPIRE micro reactor and HTTR assembly problems. Eigenvalues and multigroup cross sections of GRIFFIN agreed very well with those of the continuous-energy Monte Carlo code Serpent2 within 200 pcm in eigenvalue and 2% in cross sections. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Development of k{sub eff} in the unfolding process of the LOTUS reactor design

An innovative small thermal reactor concept named LOTUS, which is a pool-type reactor aimed at heat supply. The passive concept applied in the LOTUS and it has a separable core. It means that its core can passively unfold into four parts along its central axis only with the buoyancy and gravity when some accidents happen, especially the wall rupture of the pool caused by earthquake, aircraft impact and so on. This idea can effectively enhance the ability of pool-type reactor for resisting some severe accidents. We have executed some pre-computations in order to check a non-supercritical system for the transient simulation. In this paper, the development of k{sub eff} have been calculated by both stepwise steady-state and transient modes using Serpent, as well as including some sensitivity analyses about the k{sub eff} to unfolding velocity, inserting velocity of control rod (CR) and time step. The result showed that k{sub eff} value decreased definitely as the reactor unfolded and the consistent change exposed between the stepwise steady state and transient result when the unfolding angle varied from 0 to 1 degree. However, the stepwise steady state k{sub eff} negatively declined after that angle, which demonstrated that for such a dynamic unfolding change the transient mode was more suitable, peculiarly for considering delayed neutrons and neutron moderation. For sensitivity calculation, the k{sub eff} decreased more rapidly as the unfolding velocity and inserting velocity of CR increased, and a smaller time step corresponded to a more stable change. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Multiscale thermal hydraulic coupling methods for boiling water reactor simulation

During the last two years, the Virtual Environment for Reactor Applications (VERA) has been extended to simulate boiling water reactors (BWRs). The thermal hydraulic effects present in BWRs are far more complex than those in pressurized water reactors (PWRs). Therefore, the runtime is significantly increase and convergence behavior worse compared to PWRs. Most of the additional runtime is spent during the first few coupled iterations, when the power shape is still rapidly evolving, dramatically affecting the thermal hydraulics (TH). To alleviate the increased computational expense, a multiscale TH coupling approach was developed in VERA in which a highly efficient, simplified TH model is solved for several coupled iterations until the power shape is partially converged. The simplified solution is used to inform the assembly-wise flow distribution in the high-fidelity TH solver CTF, reducing the amount of work required to properly balance the pressure drop in each channel and reducing runtime for the couple calculation. Because the final TH calculations are performed with CTF, there is ultimately no impact on the accuracy of the converged solution. This paper presents the details of this multiscale TH coupling approach, along with results for a 4x4 array of GE-14 fuel bundles and whole-core coupled simulations of the Hatch core. These two cases show that the multiscale approach dramatically reduces the runtime of coupled BWR simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

thornado-hydro: A Discontinuous Galerkin Method for Supernova Hydrodynamics with Nuclear Equations of State

This paper describes algorithms for non-relativistic hydrodynamics in the toolkit for high-order neutrino radiation hydrodynamics (thornado), which is being developed for multiphysics simulations of core-collapse supernovae (CCSNe) and related problems with Runge–Kutta discontinuous Galerkin (RKDG) methods. More specifically, thornado employs a spectral type nodal collocation approximation, and we have extended limiters — a slope limiter to prevent non-physical oscillations and a bound-enforcing limiter to prevent non-physical states — from the standard RKDG framework to be able to accommodate a tabulated nuclear equation of state (EoS). To demonstrate the efficacy of the algorithms with a nuclear EoS, we first present numerical results from basic test problems in idealized settings in one and two spatial dimensions, employing Cartesian, spherical-polar, and cylindrical coordinates. Then, we apply the RKDG method to the problem of adiabatic collapse, shock formation, and shock propagation in spherical symmetry, initiated with a 15 M ⊙ progenitor. Herein, we find that the extended limiters improve the fidelity and robustness of the RKDG method in idealized settings. The bound-enforcing limiter improves robustness of the RKDG method in the adiabatic collapse application, while we find that slope limiting in characteristic fields is vulnerable to structures in the EoS — more specifically, in the phase transition from nuclei and nucleons to bulk nuclear matter. The success of these applications marks an important step toward applying RKDG methods to more realistic CCSN simulations with thornado in the future.

Nuclear astrophysics (1129)↗

DOE OSTI2020

Morphological and nanomechanical changes in tungsten in high heat flux conditions

Abstract Morphological and nanomechanical alteration of tungsten in extreme environments, like those in edge localized modes in nuclear fusion environments, up to 46.3 GWm −2 heat fluxes were experimentally simulated using electrothermal plasma. Surface and subsurface damage to the tungsten is seen mainly in the form of pore formation, cracks, and resolidified melt instabilities. Mirco voids, rosette-type microfeatures, core-shell structure, particle enrichment, and submicron channels all manifest in the damaged subsurface. The formation of voids in the subsurface was determined to originate from the ductile fracture of hot tungsten by plastic flow but not developed to cracking. The voids were preferentially settled in grain boundaries, interfaces. The directionality of elongated voids and grains is biased to the heat flow vector or plasma pathway, which is the likely consequence of the thermally driven grain growth and sliding in the high-temperature conditions. The presence of a border between the transient layer and heat-affected zone is observed and attributed to plasma shock and thermal spallation of fractural tungsten at high temperature. Plasma peening-like hardening effects in tungsten were observed in the range of 22.7–46.3 GWm −2 but least in the case of the lowest heat flux, 12.5 GWm −2 .

36 MATERIALS SCIENCE↗

DOE OSTI2021

Iodine Sorption on AgZ-PAN

The Department of Energy (DOE) Nuclear Fuel Cycle and Supply Chain Program Material Recovery and Waste Form Development (MRWFD) Campaign Off-gas Sigma Team has performed research and development on iodine control and iodine waste forms for the past several years. This research and development has included iodine adsorption tests using a laboratory-scale test system containing multiple-segmented fixed beds of iodine adsorbents. Iodine capture performance has been tested using (a) non-radioactive synthetic gas mixtures blended from air, nitrogen, NO, NO 2 , water, to simulate dissolver off-gas (DOG) and vessel off-gas (VOG) streams from used nuclear fuel aqueous reprocessing, (b) inorganic and organic iodine species, and (c) different sorbents. An initial test of silver-functionalized mordenite in polyacrylonitrile matrix (AgZ-PAN) was conducted to assess if this sorbent, initially designed for selective sorption of Xe that evolves into used fuel reprocessing off-gas streams, could also be a candidate for iodine sorption. This test was conducted using the same deep-bed test system and methodologies used in many prior iodine sorption tests using other sorbents. Diatomic iodine (I2) was used as the target iodide in a gas stream containing air, NO, NO 2 , and moisture designed to simulate an aqueous reprocessing dissolver off-gas (DOG) stream.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Simulations, Modeling and Data Analysis of Parity Violating Electron Scattering Experiments

In the Standard Model (SM) of nuclear and particle physics, parity violation is incorporated through the representation of the weak interaction as a chiral gauge interaction. Only the left-handed components of particles and right-handed components of antiparticles participate in weak interactions in the Standard Model. This implies that parity is asymmetric for the weak interaction. Parity violating electron scattering (PVES) experiments are designed to probe the physics parameters related to the SM, with the possibility to discover physics beyond the SM (BSM) by measuring the parity violating asymmetry ¿¿¿ of longitudinally polarized electrons scattered off unpolarized targets with high precision. This dissertation will be focused on two PVES experiments, the next 208Pb Lead Radius Experiment (PREX-II), and the Measurement of a Lepton-Lepton Electroweak Reaction (MOLLER) experiment, as well as in some small sections, the Calcium Radius Experiment (CREX) and P2 experiment which are also PVES experiments). PREX-II and CREX experiments, performed in Hall A at the Thomas Jefferson National Accelerator Facility (Jefferson Lab), measured ¿¿¿ in the elastic scattering of longitudinally polarized electrons from 208Pb and 48Ca targets to provide a precise model independent determination of the neutron skin thickness of 208Pb and 48Ca nuclei, respectively. The MOLLER experiment, proposed to start in 2027 and also to be performed in Hall A at Jefferson Lab, is to measure ¿¿¿ of longitudinally polarized electrons scattered off unpolarized electrons (Møller scattering) to determine the weak charge of electrons ¿¿¿ and the weak mixing angle ¿¿ with high precision. As for the P2 experiment, which will be performed at the upcoming MESA accelerator in Mainz Germany, it is to measure the weak charge of proton ¿¿¿ using ¿¿¿ in the elastic electron-proton scattering of polarized electrons off unpolarized protons. The final results from the PREX-II experiment are presented as ¿¿¿=550±16 (¿¿¿¿)±8 (¿¿¿¿) parts-per-billion (ppb). Combining the PREX-I and PREX-II results, the neutron skin thickness from PREX experiments is determined as ¿¿-¿¿=0.283±0.071 ¿¿ in 208Pb. This thesis lists the software and computational contribution of the author to these PVES experiments, including writing scripts and software to help with the PREX-II/CREX experiments, analyzing data to provide useful information and systematic uncertainty for the PREX-II experiment, modeling and simulations for the MOLLER, and providing an alternative design of an electronic equipment for the P2 experiment.

Chen, Yufan↗

DOE OSTI2024

Simulations, Modeling and Data Analysis of Parity Violating Electron Scattering Experiments

Chen, Yufan↗

DOE OSTI2020

An ab initio exciton model for singlet fission

Here we present an ab initio exciton model that extends the Frenkel exciton model and includes valence, charge-transfer, and multiexcitonic excited states. It serves as a general, parameter-free, yet computationally efficient and scalable approach for simulation of singlet fission processes in multichromophoric systems. A comparison with multiconfigurational methods confirms that our exciton model predicts consistent energies and couplings for the pentacene dimer and captures the correct physics. Calculations of larger pentacene clusters demonstrate the computational scalability of the exciton model and suggest that the mixing between local and charge-transfer excitations narrows the gap between singlet and multiexcitonic states. Local vibrations of pentacene molecules are found to facilitate singlet–multiexcitonic state-crossing and hence are important for understanding singlet fission. The exciton model developed in this work also sets the stage for further implementation of the nuclear gradients and nonadiabatic couplings needed for first principles nonadiabatic quantum molecular dynamics simulations of singlet fission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Open-source library for performance-portable neutrino reaction rates: Application to neutron star mergers

A realistic and detailed description of neutrinos in binary neutron star (BNS) mergers is essential to build reliable models of such systems. To this end, we present bns_nurates, a novel open-source numerical library designed for the efficient on-the-fly computation of neutrino interactions, with particular focus on regimes relevant to BNS mergers. bns_nurates targets a higher level of accuracy and realism in the implementation of commonly employed reactions by accounting for relevant microphysics effects on the interactions, such as weak magnetism and mean field effects. It also includes the contributions of inelastic neutrino scattering off electrons and positrons and (inverse) nucleon decays. Finally, it offers a way to reconstruct the neutrino distribution function in the framework of moment-based transport schemes. As a first application, we compute both energy-dependent and energy-integrated neutrino emissivities and opacities for conditions extracted from a BNS merger simulation with m1 transport scheme. We find some qualitative differences in the results when considering the impact of the additional relevant reactions and of microphysics effects. For example, neutrino-electron/positron scattering reactions are important for the energy exchange of heavy-type neutrinos as they do not undergo semileptonic charged-current processes, when μ± are not accounted for. Moreover, weak magnetism and mean field effects can significantly modify the contribution of β processes for electron-type (anti)neutrinos, increasing at the same time the importance of (inverse) neutron decays. Here, the improved treatment for the reaction rates also modifies the conditions at which neutrinos decouple from matter in the system, potentially affecting their emission spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Ratios of collective flow observables in high-energy isobar collisions are insensitive to final-state interactions

The ratios of bulk observables, such as harmonic flow v 2 and v 3 , between high-energy 96 Ru + 96 Ru and 96 Zr + 96 Zr collisions were recently argued to be a clean probe of the nuclear structure differences between 96 Ru and 96 Zr . Using a transport model simulation of isobar collisions, we quantify this claim from the dependence of the ratios v 2,Ru /v 2, Zr and v 3,Ru /v 3,Zr on various final-state effects, such as the shear viscosity, hadronization, and hadronic cascade. Although the v 2 and v 3 change by more than 50% when varying the final-state effects, the ratios are unchanged. In addition, these ratios are independent of the transverse momentum p T and hadron species, despite of up to a factor of 2 change in v n . Further, the ratio of mean transverse momentum $\langle$p T $\rangle$ is found to be controlled by the nuclear skin and nuclear radius but is only slightly impacted by the final-state effects. Therefore, these isobar ratios serve as a clean probe of the initial condition of the quark-gluon plasma, which, in turn, is controlled by the collective structure of the colliding nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl 2

Molten salts have many applications in the nuclear and solar energy industries for thermal storage and heat transfer applications. However, there is a knowledge gap in molten salt thermophysical properties which hinders the technical readiness level of molten salt applications, especially in the nuclear industry. A common method of investigating new materials is through ab initio Molecular Dynamics (AIMD) simulations which is an effective tool to investigate structural and thermophysical properties at realistic temperatures. NaCl-MgCl 2 is an inexpensive salt that is a good candidate for use as a heat transfer medium in solar power applications or in the secondary loop of a nuclear reactor. In this article, the thermophysical properties of NaCl-MgCl 2 are computed via AIMD calculations to supplement the limited experimental studies in the literature. Here a wide range of compositions and temperatures for the pseudo-binary NaCl-MgCl 2 were used to calculate the density, heat capacity, compressibility, enthalpy of mixing, and volumetric thermal expansion coefficient. AIMD is shown to accurately model the densities of molten NaCl-MgCl 2 as there is good agreement with the available literature. This work observed a transition to a monotonic increase of the density with respect to MgCl 2 composition occurring above 1100 K. The heat capacity values increase uniformly with respect to concentration of MgCl 2 at a rate of 2.85 J/mol-K per 10 mol% of MgCl 2 . Select thermophysical properties are fit to a Redlich-Kister expansion for utilization in multiphysics simulations.

36 MATERIALS SCIENCE↗