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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23

Effectiveness of Vapor Corrosion Inhibitors Under Elevated Chloride Conditions for Aboveground Storage Tank Application

The sand quality used to construct the tank pad is an important contributing factor to the rate of corrosion that occurs on the soil-side of the aboveground storage tanks (ASTs) floor plates. Clean sand that meets specific criteria provides the first line of defense for mitigation of tank floor corrosion. However, it has been observed that the sand quality used for some existing tanks differ greatly from the specifications provided in the API 651 standard; this could be partially due to initial sand quality not meeting the specification, and partially due to the environmental effects over time. For example, rain-water intrusion could lead to higher than the specified contents of corrosive species such as chloride. Tank operators are increasingly using vapor corrosion inhibitors (VCIs) either as a stand alone or in combination with cathodic protection (CP) for ASTs to mitigate soil-side corrosion. VCIs are delivered either through-thefloor or injected through the ports in the ring wall. Experimental studies were conducted to evaluate VCIs’ performance at elevated chloride concentrations and to study the effectiveness of the delivery methods under extreme chloride conditions. The experimental work found that VCI performance is robust and not compromised due to high chloride levels, such as 300 ppm or more. The work also showed that the through-the-floor VCI delivery method is more beneficial compared to the through-the-sand-pad method when tank pad corrosivity is elevated.

Shukla, Pavan K.↗

Laboratory Study of Magnetic Reconnection in Lunar-relevant Mini-magnetospheres

Abstract Mini-magnetospheres are small ion-scale structures that are well suited to studying kinetic-scale physics of collisionless space plasmas. Such ion-scale magnetospheres can be found on local regions of the Moon, associated with the lunar crustal magnetic field. In this paper, we report on the laboratory experimental study of magnetic reconnection in laser-driven, lunar-like ion-scale magnetospheres on the Large Plasma Device at the University of California, Los Angeles. In the experiment, a high-repetition rate (1 Hz), nanosecond laser is used to drive a fast-moving, collisionless plasma that expands into the field generated by a pulsed magnetic dipole embedded into a background plasma and magnetic field. The high-repetition rate enables the acquisition of time-resolved volumetric data of the magnetic and electric fields to characterize magnetic reconnection and calculate the reconnection rate. We notably observe the formation of Hall fields associated with reconnection. Particle-in-cell simulations reproducing the experimental results were performed to study the microphysics of the interaction. By analyzing the generalized Ohm’s law terms, we find that the electron-only reconnection is driven by kinetic effects through the electron pressure anisotropy. These results are compared to recent satellite measurements that found evidence of magnetic reconnection near the lunar surface.

Astronomy & Astrophysics↗

Quantifying transport and electrocatalytic reaction processes in a gastight rotating cylinder electrode reactor via integration of Computational Fluid Dynamics modeling and experiments

Understanding the complexity of the multiple processes of mass, momentum, charge, and heat transport, and how these affect reaction kinetics at the electrode/electrolyte interface is one of the major challenges in the field of energy and catalysis. The rapid and rational scale-up of electrocatalytic systems to industrial scales require a detailed understanding of nonlinear transport-reaction processes, accessible only through the building of multi-physics models that capture with high fidelity the complexity of real-world devices. The gastight rotating cylinder electrode (RCE) reactor is a promising lab-scale tool that can decouple transport from intrinsic kinetics to generate data for first-principle models useful in the design of industrial, electrochemical reactors. Computational Fluid Dynamics (CFD) studies have previously been used to investigate the bulk flow in RCE reactors for simple corrosion and electroplating processes. However, the quantification of changes in local concentration within the viscous layer where catalysis takes place requires capturing the correct flow conditions inside the hydrodynamic boundary layer near the surface of the electrode. Further, this requires simulations with spatial resolution in the nm and μm scale and temporal resolutions between ms and s scales that are similar to the timescales for reactions on the electrode surface. In this study, experimental electrocatalysis is combined with CFD modeling to elucidate and parameterize the hydrodynamics in a gastight RCE reactor. CFD simulations of the electrochemical ferricyanide reduction reaction under mass transport limited conditions are used to evaluate the validity of the CFD model parameters by comparing calculated dimensionless mass transport descriptors to dimensionless correlations obtained experimentally. Justifications for assumptions and details of the simulation methods used in this study are presented to provide a detailed understanding of the effect that each model parameter has on the ability to accurately simulate electrocatalysis in RCE systems. The simulation methodology reported here is a first step towards the development of multi-scale models for the study of transport dependent electrocatalytic processes, such as the electrochemical transformation of CO 2 to fuels and chemicals.

42 ENGINEERING↗

Unveiling Spatial and Temporal Dynamics of Plasmon-Enhanced Localized Fields in Metallic Nanoframes through Ultrafast Electron Microscopy

Plasmonic nanomaterials, particularly noble metal nanoframes (NFs), are important for applications such as catalysis, biosensing, and energy harvesting due to their ability to enhance localized electric fields and atomic efficiency via localized surface plasmon resonance (LSPR). Yet the fundamental structure-function relationships and plasmonic dynamics of the NFS are difficult to study experimentally and thus far rely predominately on computational methodologies, limiting their utilization. This study leverages the capabilities of ultrafast electron microscopy (UEM), specifically photon-induced near-field electron microscopy (PINEM), to probe the light-matter interactions within plasmonic NF structures. Here, the effects of shape, size, and plasmonic coupling of Pt@Au core-shell NFs on spatial and temporal characteristics of plasmon-enhanced localized electric fields are explored. Importantly, time-resolved PINEM analysis reveals that the plasmonic fields around hexagonal NF prisms exhibit a spatially dependent excitation and decay rate, indicating a nuanced interplay between the spatial geometry of the NF and the temporal evolution of the localized electric field. These results and observations uncover nanophotonic energy transfer dynamics in NFs and highlight their potential for applications in biosensing and photocatalysis.

Plasmonics↗

Low viscosity of solid MgO at high pressures and strain rates measured using the laser-driven Richtmyer-Meshkov instability

Solids are often assumed to behave as viscous fluids under high-strain rates. This behavior has been studied experimentally in metals but largely unexplored in brittle ceramic materials. Here, in this study, we present a technique for measuring the viscosity of MgO using time-resolved velocimetry to track the growth rate of a perturbation caused by the Richtmyer-Meshkov instability at the OMEGA EP laser facility. To interpret the results, we use an in-house Eulerian hydrocode to simulate our experiments and model the plastic deformation of solid MgO as a viscous fluid. Results indicate that MgO has a surprisingly low upper bound to its effective viscosity of ∼10 2 ⁢ Pa s at 175 ± 15⁢ GPa, ∼3500⁢K, and 10 6 −10 7 s −1 strain rate.

Perez, Tyler M. [Johns Hopkins Univ., Baltimore, M↗

Ab Initio Study of the Effect of Mono-Vacancies on the Metastability of Ga-Stabilized δ-Pu

Most experimental studies on metallic Pu are on the room temperature monoclinic α-phase or the fcc Ga stabilized δ-phase. Stabilized δ-phase Pu-Ga alloys are metastable and exhibit a martensitic phase transformation to α’-phase at low temperatures, or applied shear, with concentrations lower than three atomic percent Ga. By using first principles, we explore the metastability of δ-phase by investigating the structural and electronic behavior induced by Ga alloying and by a mono-vacancy point defect. We find that a site substitutional Ga induces a tetragonal distortion in the lattice affected by hybridization of Ga 4p and Pu 6d states. With the addition of a mono-vacancy, a monoclinic or tetragonal distortion forms locally (dependent on its distance from Ga), and decoupling of the Pu 5f and 6d states and broadening of the 6d states occurs. This response enables hybridization of Pu 6d with the Ga 4p states affecting the mono-vacancy formation energy. Thus, stabilization of the fcc lattice correlates with hybridization of Pu 6d states with Ga 4p states, and this becomes more evident in the presence of a mono-vacancy.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

FY24 Progress Report on Viscosity and Thermal Conductivity Measurements of Nuclear Industry Relevant Chloride Salts: An Experimental and Computational Study

As presented in this report, experimental and computational techniques were performed to assess the viscosity and thermal conductivity of key alkali and actinide chloride mixtures for molten salt reactor developers. These mixtures were pure LiCl, NaCl-KCl, LiCl-NaCl, LiCl-KCl, LiCl-NaCl-KCl, and NaCl-UCl 3 . Experimental measurements of viscosity were performed with a rolling ball viscometer, whereas experimental measurements of thermal conductivity were performed with a variable gap apparatus. Additional benchmarking work was performed using both property measurement systems to prepare for x-ray radiography in stainless-steel crucibles for viscosity and to ensure that calibration methods were accurate for thermal conductivity before assessing the NaCl-UCl 3 system. Validation data for the NaCl-UCl 3 in literature are minimal. Details on the calibration methods, salt measurement processes, and sources of error and uncertainty are discussed in detail for both property measurements. The computational methods described herein involved ab-initio molecular dynamics (AIMD) calculations using CP2K. The calculations were performed for the LiCl-KCl-NaCl and NaCl-UCl 3 systems. These calculations not only provided thermophysical property estimations for comparison to experimental data, but they also allowed for the determination of diffusion coefficients, coordination numbers, and radial distribution functions to provide insight into ion mobility and local coordination environments, which is linked to macroscopic property trends.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Insights on keto-hydroperoxide formation from O 2 addition to the beta-tetrahydrofuran radical

Cyclic ethers provide an interesting case study of low-temperature oxidation chemistry, especially in relevance to biofuels. A recent experimental study revealed new questions regarding the low-temperature oxidation mechanism of tetrahydrofuran (THF) concerning the formation of keto-hydroperoxides. In particular, keto-hydroperoxides originating from the THF-β radical were not captured accurately by current literature models, motivating this work to calculate the energetics of the first and second O 2 -addition pathways for THF radicals. Electronic structure calculations at the CCSD(T)/cc-pV∞Z//M06-2X/cc-pVTZ level of theory were used to generate potential energy surfaces for the α-C and β-C THF radicals and subsequent pathways to the formation of the keto-hydroperoxide isomers. These are the first theoretical calculations of the second O 2 -addition radical pathways for the THF-β radical. Results from the theorical work provided further insight into the low-temperature oxidation of THF. This included identifying the pathways most likely to form the keto-hydroperoxide isomers observed in prior experimental work; and detecting that the shortcomings in prior models are likely due to uncertainties in R + THF abstraction reaction rates. Here, these conclusions will motivate future work for accurate THF kinetic model development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Degradation Mechanism of Phosphate‐Based Li‐NASICON Conductors in Alkaline Environment

NASICON-type Li conductors (Li-NASICON) have traditionally been regarded as promising candidates for solid-state Li-air battery applications because of their stability in water and ambient air. However, the presence of water in the cathode of a Li-air battery can induce a highly alkaline environment by modifying the discharge product from Li 2 O 2 to LiOH which can potentially degrade cathode and separator materials. This study investigates the alkaline stability of common Li-NASICON chemistries through a systematic experimental study of LiTi x Ge 2-x (PO 4 ) 3 (LTGP) with varying x = 0–2.0. Density functional theory calculations are combined to gain a mechanistic understanding of the alkaline instability. It is demonstrated that the instability of LTGP in an alkaline environment is mainly driven by the dissolution of PO 4 3– groups, which subsequently precipitate as Li 3 PO 4 . The introduction of Ti facilitates the formation of a Ti-rich compound on the surface that eventually passivates the material, but only after significant bulk degradation. Consequently, phosphate-based Li-NASICON materials exhibit limited alkaline stability, raising concerns about their viability in humid Li-air batteries.

25 ENERGY STORAGE↗

Numerical study of the chemo-mechanical behavior of FEBEX bentonite in nuclear waste disposal based on the Barcelona expansive model

Experimental studies show that compacted bentonite used as a backfill material for nuclear waste repository experiences strong coupling between chemical and mechanical processes. Here, we use a dual-structure expansive soil model, referred to as the Barcelona Expansive Model (BExM), to predict the behavior of bentonite buffer in subsurface emplacement tunnels for high-level radioactive waste. After emplacement, the bentonite is subjected to complex and coupled Thermal-Hydraulic-Mechanical-Chemical (THMC) processes. The BExM constitutive model is implemented in a multi-phase reactive transport and geomechanics simulator, TOUGHREACT-FLAC3D, and the model is verified with one benchmark test on FEBEX bentonite. We utilize a one-way Chemo-Mechanical (C-M) coupling approach, in which chemical changes affect the mechanical behavior of bentonite through the BExM linked with the evolution of mass fraction of smectite, exchangeable cation concentration, and ionic strength via osmotic suction. The parameters of the new coupled model for FEBEX bentonite are calibrated against a series of laboratory experiments with various salinity solutions. Finally, coupled THMC modeling is conducted for a generic argillite repository with bentonite buffer under high temperature, focusing on the long-term chemical change and its effect on the mechanical process.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Response of fs-Laser-Irradiated Diamond by Ultrafast Electron Diffraction

Structural details of the proposed solid–liquid phase transition of carbon have remained elusive, despite years of study. While it is theorized that novel carbon materials form from a liquid precursor, experimental studies have lacked the temporal and spatial resolution necessary to fully characterize the purported liquid state. Here, in this work, we utilize megaelectronvolt-ultrafast electron diffraction (MeV-UED) to study laser irradiated submicron diamond thin films in a pump–probe scheme with picosecond time resolution to visualize potential structural changes of excited diamond. We probe the structure of diamond using a combination of fluences (13, 40 J/cm 2 ) and time delays (10, 25, 100 ps), but observe negligible changes in the static diffraction pattern of diamond and an overall decrease in diffraction intensity up to 100 ps after the excitation pulse. We thus conclude that no appreciable amount of liquid or graphitized carbon is present and highlight the structural resilience of bulk diamond to intense 800 nm ultrafast laser pulses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optical conductivity study of mixed-valent quasi-one-dimensional CeIr 3 ⁢B 2

Here, we present a combined theoretical and experimental study on the optical conductivity of CeIr 3 ⁢B 2 , where quasi-one-dimensional Ce chains form along the 𝑐 axis of the monoclinic crystal. Significant hybridization-induced features are observed along the Ce chains by broadband infrared spectroscopy, demonstrating mixed-valent behavior over a wide range of temperatures (6–300 K) and energies (up to 0.8 eV). The ferromagnetic transition at 41 K had no noticeable influence on the temperature evolution of the optical conductivity. A comparison with density functional theory plus dynamic mean-field theory calculations demonstrates the quasi-one-dimensional nature of CeIr 3 ⁢B 2 and the local character of the interactions responsible for the electronic renormalization. Furthermore, we demonstrate how the spectroscopic signatures of this mixed-valent compound are captured by theory, providing a clear distinction from the response expected in the integer-valent Kondo regime.

36 MATERIALS SCIENCE↗

CHARGED POINT DEFECTS AND DEFECT COMPLEXES IN PHOSPHORENE AND STRUCTURAL PREDICTION OF TAU-11, A DENSITY FUNCTIONAL THEORY APPROACH

With the advent of powerful computers, first principle calculations have become a robust and reliable tool to complement experiments in the study of materials. First principle calculations such as density functional theory can be used to guide experiments to save time and effort when it comes to new and advanced materials discovery. Study of charge defects in materials and crystal structure prediction are such areas in which density functional theory calculations facilitate the prediction of defect formation energy, charge transition levels and elemental site occupations. Experimentally, studying charge defects requires inferring results from various techniques. Likewise, determining site occupancies for similar elements using experimental techniques is challenging and sometimes impossible. In this work, we study the charged intrinsic and extrinsic defects and defect complexes in phosphorene and determine the site occupancies of Al, Fe and Si in the τ11 phase using density functional theory. In the defect work, we calculate the defect formation energy, charge transition level, binding energies and Stokes shift for vacancy, dopant substitution and dopant-vacancy defect complexes in phosphorene. We found that vacancy defect in phosphorene becomes negatively charged in n-type doping and may passivate the dopants and reduce carrier concentration and mobility. For non-metal dopants in phosphorene, we predict that O, S and Si prefer to form dopant-vacancy complexes removing the vacancy defect states from the band gap. Mn dopant-vacancy defect complex exhibits possibility of switching between two magnetic spin states. Lastly, using density functional theory, we complement the results from neutron powder diffraction to determine the site occupancies of Al and Si in τ11 phase which was used to determine the alloying element to develop a high temperature and low density alloy.

36 MATERIALS SCIENCE↗

Understanding Laser Powder Bed Fusion Surface Roughness

Abstract Surface roughness is a well-known consequence of additive manufacturing methods, particularly powder bed fusion processes. To properly design parts for additive manufacturing, a comprehensive understanding of the inherent roughness is necessary. While many researchers have measured different surface roughness resultant from a variety of parameters in the laser powder bed fusion process, few have succeeded in determining causal relationships due to the large number of variables at play. To assist the community in understanding the roughness in laser powder bed fusion processes, this study explored several studies from the literature to identify common trends and discrepancies amongst roughness data. Then, an experimental study was carried out to explore the influence of certain process parameters on surface roughness. Through these comparisons, certain local and global roughness trends have been identified and discussed, as well as a new framework for considering the effect of process parameters on surface roughness.

Engineering↗

Optimized Carbon Fiber Intermediate Development to Enable High-Volume Manufacturing of Lightweight Automotive Composites

The ongoing pursuit of improved fuel economy and reduced greenhouse gas emissions has resulted in sustained interest for lightweight materials technologies. In this context, carbon fiber composites have captured the imagination of automotive engineers due to the potential to achieve substantial mass reduction when compared to traditional steel construction. That stated, the use of carbon fiber composites in automotive has been limited for the most part to premium supercars and other derivative platforms. In these cases, manufacturing costs are less of an obstacle to implementation, and the performance benefits of carbon fiber have enabled production of structures offering more than 50% weight savings. In practice, translating these low-volume demonstrations onto high-volume vehicle platforms has remained challenging. This can be attributed to several factors, with the absence of suitable high throughput production methodologies being a key impediment. To date, structural, crash critical components have relied upon manufacturing techniques born out of the aerospace industry. This has created a disconnect between automotive production systems that are accustomed to manufacturing multiple parts per minute and the aerospace technologies that have cycle times in the order of hours. Consequently, the focus of this project is the development of manufacturing process technology for carbon fiber composites that can support a mainstream vehicle program at an assumed throughput of 100,000 vehicles per year. In practice, this translates to a part-to-part cycle time of less than 3 minutes. Project participation included contributions from a broad range of academic, industrial and national lab partners. The primary scope of work, being the development of new carbon fiber epoxy compounds that are stable at room temperature and suited to high throughput automated processing. For project management, the work streams were divided into six key areas, with the lead organization in parentheses. • Carbon fiber/epoxy materials formulation development and scale up (Dow) • Simulation of discontinuous near isotropic meso-structure intermediates (Purdue) • Simulation of mechanical performance of compression molded components (Purdue) • Meso-Scale morphological analysis and correlation with structural performance (UTK) • Paint and adhesion durability analysis (MSU) • Demonstrator part design, prototype production, and validation testing (Ford). The primary goal at the commencement of the project was development of a chopped carbon fiber sheet molding compound (SMC) that offered a three times improvement in tensile modulus over a comparable glass-based SMC. In addition to meeting mechanical performance targets, the resin kinetics were modified to achieve a processing cycle time of less than 3 minutes. Other critical-to-quality (CTQ) specifications were also stipulated to account for a broad range of materials and processing characteristics. To achieve the above, staff scientists at Dow Chemical created an extensive series of new epoxy blends for testing and validation. Throughout this development, a key challenge was attaining material performance goals without impacting processing behavior and paintability of finished components. The latter required a new internal mold release system being developed by Dow that was designed to complement the kinetics of the rapid cure epoxy. As a complement to work studies at the industrial partners, the teams from academia executed a series of analytical and experimental studies to investigate potential factors influencing CF-SMC performance. Unit cell models were developed to capture the meso-scale representations of the fiber matrix architecture. Results of this analysis and subsequent morphological investigations led to the design of a novel composite derivative comprising carbon fiber platelets embedded in an epoxy matrix; the platelet size and aspect ratio playing significant role in final composite properties. This approach was a departure from previous research in CF-SMC development whereby bulk filamentization or disassembly of the carbon fiber rovings had been considered the most effective means of achieving both fiber wet through and wet-out. As the course of the academia studies progressed, the aspect ratio of the fiber constituents was further optimized before finalizing material attributes and processing conditions. For the purposes of technology validation, the Ford team led a work stream devoted to the design, fabrication and testing of demonstration components. The carbon fiber SMC material has the potential to displace numerous stampings and castings on an automotive structure but ultimately vehicle closure applications were selected to showcase the abilities of the CF-SMC to achieve both mass reduction and business case for large complex structures. Using target properties established by the Dow staff scientists, the complete closure system for a full-size sedan decklid and a mid-size wagon liftgate were engineered. Prototypes for both applications were fabricated using production representative processing methods to allow for physical testing and performance validation of the CF-SMC structures. Following completion of a testing program that concluded with a FMVSS301 55 mph offset rear crash, the CF-SMC formulation was declared by the Ford team to have met all engineering requirements. To summarize, the joint development activities during this project led to significant technical breakthroughs and achievement of all milestones. The result was the development of a novel, tack-free carbon fiber molding compound that is suited to automated processing. This combined room temperature stability, fast cure kinetics, and internal mold release system facilitates cycle times that are conducive to high-volume production. The VORAFUSE M6400 successfully passed technology validation at Ford and is now eligible for consideration on future production commercial vehicle programs.

36 MATERIALS SCIENCE↗

Nature of Hyperfine Interactions in TbPc 2 Single-Molecule Magnets: Multiconfigurational Ab Initio Study

Lanthanide-based single-ion magnetic molecules can have large magnetic hyperfine interactions as well as large magnetic anisotropy. Recent experimental studies reported tunability of these properties by changes of chemical environments or by application of external stimuli for device applications. In order to provide insight onto the origin and mechanism of such tunability, here we investigate the magnetic hyperfine and nuclear quadrupole interactions for a 159 Tb nucleus in TbPc 2 (Pc = phthalocyanine) single-molecule magnets using multiconfigurational ab initio methods including spin–orbit interaction. Since the electronic ground and first-excited (quasi)doublets are well separated in energy, the microscopic Hamiltonian can be mapped onto an effective Hamiltonian with an electronic pseudospin S = 1/2. From the ab initio calculated parameters, we find that the magnetic hyperfine coupling is dominated by the interaction of the Tb nuclear spin with electronic orbital angular momentum. The asymmetric 4f-like electronic charge distribution leads to a strong nuclear quadrupole interaction with significant transverse terms for the molecule with low symmetry. The ab initio calculated electronic–nuclear spectrum including the magnetic hyperfine and quadrupole interactions is in excellent agreement with the experiment. We further find that the transverse quadrupole interactions significantly influence the avoided level crossings in magnetization dynamics and that the molecular distortions affect mostly the Fermi contact terms as well as the transverse quadrupole interactions. Synopsis Hyperfine interactions for 159 Tb nucleus in TbPc 2 single-molecule magnets are investigated from first-principles using multiconfigurational calculations. Strong nuclear quadrupole and magnetic hyperfine coupling are found, with the latter being dominated by the paramagnetic spin-orbital mechanism. Furthermore, we construct an ab initio pseudospin Hamiltonian and obtain the electronic-nuclear spectrum that is in excellent agreement with experiment. The Zeeman diagram is calculated, and the magnetization dynamics is discussed. The effects of molecular distortions are researched.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Revisiting W–ZrC interfaces: A first principles study

We investigate W–ZrC interfaces using first-principles calculations based on the density functional theory. There have been theoretical and experimental studies exploring W–ZrC interfaces, however, the debate regarding the most stable interface continues to persist. In this study, we systematically simulated various W–ZrC interfaces merging W and ZrC surfaces with different orientations. Subsequently, we evaluated their stabilities and explained the corresponding stabilities in terms of the nature of bonding and charge-transfer processes at the interface. We find ZrC(111)–W(110) is the most stable interface with higher adhesive energy than the other interfaces. The additional stability associated with the ZrC(111)–W(110) results from significant interface reconstruction. Three layers of W and ZrC adjacent to the interface are involved in the charge-transfer process leading to stronger ionic bonds in ZrC(111)–W(110) as compared to the other potential candidate: ZrC(100)–W(100). The C and W atoms are found to be displaced from their symmetric position during the reconstruction process at the interface to facilitate stronger bonds with shorter W–C and W–Zr bonds in ZrC(111)–W(110) as compared to ZrC(100)–W(100). This leads to stronger covalent bonds in ZrC(111)–W(110) than that in ZrC(100)–W(100). Therefore, we conclude that the stronger covalent and ionic forces in ZrC(111)–W(110) than those in ZrC(100)–W(100) are responsible for making ZrC(111)–W(110) to be the most stable interface. In conclusion, this study addresses the long-standing question of the most stable W–ZrC interface and derives a number of implications for other W-transition metal carbide interfaces which are potential candidates for improving the mechanical properties of plasma facing materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗