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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Nonlinear causality of Israel-Stewart theory with diffusion

We present the first fully nonlinear causality constraints in D = 3 + 1 dimensions for Israel-Stewart theory in the presence of energy and number diffusion in the Eckart and Landau hydrodynamic frames, respectively. These constraints are algebraic inequalities that make no assumption on the underlying geometry of the spacetime or the equation of state. In order to highlight the distinct physical and structural behavior of the two hydrodynamic frames, we discuss the special ultrarelativistic ideal gas equation of state considered in earlier literature in D = 1 + 1 dimensions, and show that our general D = 3 + 1 constraints reduce to their results upon an appropriate choice of angles. For this equation of state in both D = 1 + 1 and D = 3 + 1 dimensions one can show that: (i) there exists a region allowed by nonlinear causality in which the baryon current transitions into a spacelike vector in the Landau frame, and (ii) an analogous argument shows that the solutions of the Eckart frame equations of motion never violate the dominant energy condition, assuming nonlinear causality holds. Furthermore, we then compare our results with those from linearized Israel-Stewart theory and show that the linear causality bounds fail to capture the new physical constraints on energy and number diffusion that are successfully obtained through our nonlinear causality approach.

Quark-gluon plasma↗
DOE OSTI2025

VARI3D & PERSENT: Perturbation and Sensitivity Analysis

The nodal diffusion method is one of the most widely used approaches in modern reactor analysis. In the nodal diffusion method, a coarse multi-group set of “homogenized” parameters is constructed such that the complex geometry of a reactor core along with the energy dependence of neutron and gamma ray cross sections in a nuclear reactor are conserved in the simpler geometry. The homogenization is typically done on a fuel assembly level as is the case in the DIF3D code developed at Argonne National Laboratory. The nodal methodology is used primarily to predict fuel cycle behavior of nuclear systems of which there is a substantial amount of validation in the literature. Another use of the nodal method is to obtain reactivity coefficients and kinetics parameters for use in a safety analysis of a given nuclear reactor. While there are many ways to obtain reactivity worth and kinetics parameters, the work presented in this manuscript is unique as it provides the user with the ability to compute reactivity worths, kinetics parameters, and cross section sensitivities with a Cartesian and hexagonal geometry based transport code. This manuscript serves as a single manual for two separate codes: VARI3D and PERSENT. The VARI3D code (VARIational 3D) is based upon the classic finite difference diffusion theory solver available in DIF3D. The PERSENT code (PERturbation and SENitivity for Transport) is based upon the variational nodal method employed in DIF3D termed VARIANT. The VARIANT solver was added to DIF3D in 1995 and has seen continued development and use for the last 18 years. Because VARI3D primarily uses deprecated coding practices, rather than incorporating the perturbation and sensitivity treatments for transport within VARI3D, a new coding development was built using modern Fortran coding. The primary purpose of this manual is to describe the theory behind PERSENT (and by convenience, that of VARI3D) and discuss the input and output of PERSENT along with giving potential users an idea of how to use it. While this manuscript does describe the input and output of VARI3D, the PERSENT code is intended to be the replacement capability of VARI3D as PERSENT can generate nearly identical (if not superior) diffusion theory results. In this manuscript, the relevant aspects of generalized perturbation theory and exact perturbation theory that apply to both VARI3D and PERSENT are covered. The input and output of VARI3D is displayed by excerpting several of the example problems. Similarly, the input and output of PERSENT is displayed along with tips on how best to use the code. Note that the input and output of the inhomogeneous solver wrapped around DIF3D (DIF3D_IFS) is also discussed as it is needed to carry out some of the sensitivities in PERSENT such as reaction rate ratios. This manuscript describes several perturbation and sensitivity problems, and the results computed using PERSENT. From these sections, potential users should find that PERSENT provides not only the typical tables of numbers desired in perturbation and sensitivity analysis work, but also can visually plot the result for a more thorough understanding of the space and energy distribution (Section 5). Overall, PERSENT is observed to produce accurate reactivity worths and sensitivities for the displayed set of test problems and clearly demonstrates the need to have a transport-based sensitivity capability as evident from the thousands of percent errors observed in the 21-group hexagonal fast reactor problem (covered in Section 7). The uncertainty calculation capability is described in Section 3 and demonstrated in Section 7.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Novel intrinsic helical cores and MHD dynamo flux pumping evidence in DIII-D

Evidence of a MHD dynamo brought about by intrinsic helical core structures in negative triangularity (NT) and ITER baseline scenario (IBS) plasmas demonstrates paths to operating tokamaks without seeds for deleterious global MHD modes. A stationary sawtooth- and edge localized mode-free state maintains high performance for long durations in a strong NT shape in the DIII-D tokamak. Disparity between minimum safety factor values predicted by magnetic flux diffusion theory and derived from experiment suggests anomalous flux diffusion by an MHD dynamo, driven by flows associated with quasi-interchange modes. Stability calculations with the GATO code find NT and IBS experimental equilibria unstable to quasi-interchange modes, in agreement with observed saturated activity. IBS discharges with similar magnetic winding structure occupy robust helical core states following a transition from sawtooth instabilities. These states agree with prior modeling of helical core bifurcation thresholds with the VMEC equilibrium code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Experimental observation of nonlinear relation between pressure and water flux is consistent with the solution-diffusion model

In several recent studies, it has been proposed that the fundamental understanding of penetrant transport in dense polymer membranes occurring via the solution-diffusion model, which has been the generally accepted theoretical framework for describing penetrant transport in such materials for the past several decades, is flawed. An alternate mechanistic framework based on the idea of two-phase flow in a porous medium (i.e., pore-flow) has been broadly advanced instead, with proponents of this approach claiming that the pore-flow theoretical framework provides the necessary mechanistic insight to design novel polymeric membrane materials for emerging applications. In this study, we show experimental results for hydraulic permeation of water that are entirely consistent with the solution-diffusion theory, without modification, for three dense polymeric membranes: crosslinked poly(ethylene glycol diacrylate) (XLPEGDA), Nafion 117 ionomer in the sodium counterion form (Nafion 117-Na), and cellulose acetate (CA). By measuring water flux at transmembrane pressures up to 240 bar, we observe a nonlinear relationship between the transmembrane pressure (TMP) and water flux, J w , for XLPEGDA and Nafion 117-Na, while this relationship is linear for CA. We demonstrate that the behavior of these three materials is described via the solution-diffusion model. According to the solution-diffusion model, flux is, to a good approximation, proportional to the transmembrane concentration difference induced by the pressure difference across the membrane, rather than to TMP itself. Water sorption isotherms are reported for all three materials. They further justify the nonlinear relationship between TMP and J w observed in XLPEGDA and Nafion 117-Na, emphasizing that the nonlinearity in the flux/TMP relationship stems from nonlinearities in the sorption isotherm with pressure. Additionally, the relationship between water flux and TMP can be predicted, a priori, with no adjustable parameters when a predictive model for the diffusion coefficient of water is employed in conjunction with the experimental water sorption isotherms in the solution-diffusion model. Furthermore, our results demonstrate the validity of the solution-diffusion model to describe transport of penetrants in dense polymer membranes, while highlighting the sensitivity of the solution-diffusion model to the many physical and mathematical simplifications commonly applied to the theory in literature.

materials↗
DOE OSTI2025

Correlation effects on coupled electronic and structural properties of doped rare-earth trihydrides

Rare-earth trihydride (𝑅⁢H 3 ) compounds exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density functional theory (DFT), including the use of small supercells that may underestimate strong correlation effects and structural distortions which in turn may influence their metallicity. Here, we elucidate the roles of lattice distortions and correlation effects on the electronic properties of pristine and doped 𝑅⁢H 3 compounds by adopting DFT +U and quantum Monte Carlo (QMC) methods. Linear-response constrained DFT (LR-cDFT) methods find Hubbard U ≈ 2 eV for 𝑅 𝑑 orbitals and U ≈ 6 eV for H 𝑠 ⁡/N 𝑝 /O 𝑝 orbitals. The small U on Lu 𝑑 orbitals is consistent with QMC calculations on LuH 3 and LuH 2.875 ⁢N 0.125 . In pure face-centered-cubic (FCC) 𝑅⁢H 3 (𝑅 = Lu,Y) compounds, neither DFT nor DFT +U with the self-consistently determined U is enough to create a band gap, however a supercell with hydrogen distortions creates a small gap whose magnitude increases when performing DFT +U with self-consistently determined U values. Furthermore, correlation effects, in turn, have a moderate influence on the coupled structural and electronic properties of doped 𝑅⁢H 3 compounds and may be important when considering the competition between structural distortions and superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

External Magnetic Field Suppression of Carbon Diffusion in Iron

External magnetic fields reduce diffusion of carbon in BCC iron, but the physical mechanism is not understood. Using DFT calculations with magnetic moments sampled from a Heisenberg model, we calculate diffusivities of carbon in iron at high temperatures and with field. Our model reproduces the measured suppression of diffusivity from field. Here, we find that increasing magnetic disorder flattens the electron density of states compared with the ferromagnetic case, which distorts the octahedral cages around carbon, lowering the activation barrier to diffusion; an applied field reverses these trends.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Atomistic modeling of lanthanide diffusion in refractory body-centered cubic molybdenum

Lanthanide fission products can strongly interact with candidate cladding alloys, but their transport properties in refractory metals remain poorly understood. Here, in this work, we investigate the atomic-scale diffusion behavior of La, Ce, Pr, and Nd in body-centered cubic (bcc) molybdenum, a potential candidate for advanced nuclear cladding. Self-consistent mean-field transport modeling is performed to evaluate the fission product transport and vacancy mobility, informed by first-principles and nudged elastic band calculations of vacancy formation energies, migration barriers, and solute–vacancy binding characteristics. Compared with bcc Fe, lanthanide solutes in bcc Mo exhibit slower tracer diffusion due to higher vacancy formation and migration energies. Furthermore, the calculations reveal that the influence of fission products on migration barriers in bcc Mo are not as extensive in range compared to bcc Fe. Among the studied lanthanides, La exhibits the strongest vacancy binding while also being the fastest diffuser in Mo. These findings highlight how refractory bcc alloys can reduce fission product infiltration, offering valuable insight into the development of durable cladding systems for advanced reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Diffusion of acceptor dopants in monoclinic 𝛽−Ga 2⁢ O 3

𝛽−Ga 2 ⁢O 3 is a promising material for next-generation power electronics because of its ultrawide band gap and high critical breakdown voltage. However, realizing its full potential requires precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the diffusion behavior of eight potential deep-level substitutional acceptors (Au, Ca, Co, Cu, Fe, Mg, Mn, and Ni) in 𝛽−Ga 2 ⁢O 3 . We consider two key diffusion mechanisms: (i) interstitial diffusion under nonequilibrium conditions relevant to ion implantation, and (ii) trap-limited diffusion (TLD) under near-equilibrium thermal annealing conditions. Our results reveal a strong diffusion anisotropy along the 𝑏 and 𝑐 axes, with dopant behavior governed by competition between diffusion and incorporation (or dissociation) activation energies. Under interstitial diffusion, Ca$^{2+}_{i}$ and Mg$^{2+}_{i}$ show the most favorable combination of low migration and incorporation barriers, making them promising candidates for efficient doping along the 𝑏 and 𝑐 axes, respectively. In contrast, Au$^{+}_{i}$ diffuses readily, but exhibits an incorporation barrier that exceeds 5 eV, rendering it ineffective as a dopant. From a thermal stability perspective, Co$^{2+}_{i}$ shows poor activation but high diffusion barriers, which may suppress undesirable migration at elevated temperatures. Under trap-limited diffusion, the dissociation of dopant-host complexes controls mobility. Mg$^{2+}_{i}$ again emerges as a leading candidate, exhibiting the lowest dissociation barriers along both axes, whereas Co$^{2+}_{i}$ and Fe$^{2+}_{i}$ display the highest barriers, suggesting improved dopant retention under thermal stress. In conclusion, our findings guide dopant selection by balancing activation and thermal stability, essential for robust semi-insulating substrates.

Defects↗
DOE OSTI2025

Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

We present a machine learning interatomic potential for ammonia designed to capture its complex multiphase behavior, including both molecular and superionic phases. The potential is based on the atomic cluster expansion (ACE) formulation and has been parameterized to facilitate high-fidelity molecular dynamics simulations of ammonia under extreme conditions, for pressures up to 100 GPa and for temperatures above 500 K and up to 6000 K. A diverse range of configurations was generated through high-quality ab initio molecular dynamics simulations, covering insulating and superionic ice phases, liquid ammonia, molecular nitrogen (N 2 ) and hydrogen (H 2 ), and metastable compounds that form upon dissociation, including $NH^{+}_{4}$, $H^{+}_{3}$, N 2 H 4 , and N 3 H. We demonstrate that the ammonia ACE potential accurately reproduces experimental and density functional theory predicted isotherms and Hugoniots. Crucially, the potential is able to capture the intricate phase behavior of ammonia, including the transition from insulating molecular fluid to the superionic phase. This work provides a robust interatomic potential that can be used for large-scale, accurate simulations of ammonia under extreme thermodynamic conditions, offering a powerful tool for investigating its behavior in various phases and applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗
DOE OSTI2026

EvaluateFlux, VARPOW, VARPEAK, and DIF3DtoVTK Utility Programs for DIF3D (Rev. 1)

The DIF3D-VARIANT solver is part of the DIF3D code which was developed at ANL for engineering level predictive analysis of nuclear reactor cores. Over the course of the last 20 years, the DIF3D-VARIANT option of DIF3D has become increasingly more used because of improvements in computer memory capabilities and performance. This is beneficial to the users of DIF3D as DIF3D-VARIANT is able to apply both p- and h-spatial mesh refinement strategies in diffusion and transport theory. Given its greater use, utility programs were created to assist in post-processing the DIF3D output. This document discusses the basic execution process of DIF3D and the output files it creates but is primarily focused on being the manual for the utility programs EvaluateFlux, VARPOW, VARPEAK, and DIF3DtoVTK.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

The Effect of Large-scale Magnetic Fluctuations on Energetic Particle Profiles across Interplanetary Shocks

In situ observations of energetic particles associated with interplanetary (IP) shocks, known as energetic storm particle (ESP) events, often show time-intensity profiles quite different from predictions of classical diffusive shock acceleration theory. We use numerical simulations, including test-particle simulations and hybrid simulations (with fluid electrons and kinetic protons) for shocks propagating into a turbulent magnetic field to study the ESP intensity-time profiles across a strong IP shock. We find that several types of energetic particle intensity profiles similar to in situ observations can be produced in our simulations. The peak of energetic particle count is often near, but can be shifted from, the locations of the shock front, with the peak usually being observed downstream of the shock. These findings may help understand particle acceleration at both traveling IP shocks and shocks in other heliospheric and astrophysical environments.

Lo, Ming-Yuan [New Mexico Consortium (NMC), Los Al↗
DOE OSTI2024

First principles density functional theory study of tritium species adsorption on Ni(111) surface and diffusion in nickel-sublayer for tritium storage

The nickel-plated zircaloy-4 is used as a tritium ( 3 H) getter in the tritium-producing burnable absorber rods (TPBARs) to capture 3 H produced in the 6 Li-riched annular γ-LiAlO 2 pellet under neutron irradiation. The experimental data and our previous theoretical results showed that the 3 H species produced from the γ-LiAlO 2 pellet were mainly 3 H 2 and 3 H 2 O. These 3 H species diffuse from the surface of the LiAlO 2 pellet across vacuum to the nickel-plated zircaloy-4 getter and then further diffuse into the getter to chemically form metal hydrides. While a number of studies show that oxygen binds strongly as compared to 3 H on the nickel (Ni) layer, the detailed mechanism of 3 H species absorption and diffusion across the Ni plate and Ni/Zr interface are still unclear. By employing density functional theory calculations, here we explored the 3 H 2 and 3 H 2 O species adsorption and dissociation on the Ni(111) surface and diffusion into the Ni sublayer. Our results indicated that the 3 H 2 and 3 H 2 O dissociate on the Ni(111) surface. The NiO x and Ni(O 3 H) x could be formed in the Ni layer due to the higher oxygen (O) diffusion energy barrier and formation of Ni vacancy defects. The oxygen was found to be retained in the Ni layer from diffusing across the Ni–Zr interface. This was revealed by comparing the diffusion barriers for 3 H with O. 3 H was found to have nearly three times smaller diffusion barrier than for O, making 3 H comparatively easier to diffuse through the Ni layer. In conclusion, the obtained results provide guidelines for experimental measurements on 3 H retention behavior in TPBARs and may open further avenues to explore the impurity effects on 3 H diffusion and storage at the Ni/zircaloy interfaces.

Tafen, De Nyago [National Energy Technology Lab. (↗
DOE OSTI2025

Theory of Cation Solvation in the Helmholtz Layer of Li-Ion Battery Electrolytes

The solvation environments of Li + in conventional nonaqueous battery electrolytes, such as LiPF 6 in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize transport properties and solid electrolyte interphase (SEI) formation. Solvation environments in the compact electrical double layer (EDL) next to the electrode, also known as the Helmholtz layer, determine (partially) what species can react to form the SEI, with bulk solvation environments often being used as a proxy. Here, we develop and test a theory of cation solvation in the Helmholtz layer of nonaqueous Li-ion battery electrolytes. First, we validate the theory against bulk and diffuse EDL atomistic molecular dynamics (MD) simulations of LiPF 6 EC/EMC mixtures as a function of surface charge, where we find the theory can qualitatively capture the solvation environments. Next, we turn to the Helmholtz layer, where we find the main effect of the solvation structures next to the electrode is an apparent reduction in the number of binding sites between Li + and the solvents, again where we find reasonable agreement with our developed theory. Finally, by solving a simplified version of the theory, we find that the probability of Li + binding to each solvent remains equal to the bulk probability, suggesting that the bulk solvation environments are a reasonable place to start when understanding battery electrolytes. Our developed formalism can be parametrized from bulk MD simulations and used to predict the solvation environments in the Helmholtz layer through reducing the number of available coordination sites, which can be used to determine what could react and form the SEI.

Helmholtz↗
DOE OSTI2025

Effect of lithium diffusion into Ga 2 O 3 thin films

The integration of lithium based compounds (e.g., Li:NiO/Ga 2 O 3 , LiGa 5 O 8 /Ga 2 O 3 ) in Ga 2 O 3 based pn-heterojunctions raises concerns about interface stability, i.e., Li diffusion effects on Ga 2 O 3 properties. In this work the ex-situ diffusion of Li is investigated in three different Ga 2 O 3 epilayers systems [(001) κ-Ga 2 O 3 and (−201) β-Ga2O3 heteroepitaxy on (001) α-Al 2 O 3 , and (010) β-Ga 2 O 3 homoepitaxy] at relevant temperatures for the synthesis / processing of Li-based epilayers. It is here experimentally demonstrated and quantified the Li diffusion in all the investigated Ga 2 O 3 epilayers systems and Li bulk (D Li,bulk ) and 2D defects (D Li,2D ) diffusion coefficients are provided. In the case of the (010) β-Ga 2 O 3 homoepitaxial layer (nominally free of structural defects), hybrid functional theory calculations foresee a diffusion mechanism mediated by Ga vacancies (VGa). Moreover, in the (010) β-Ga 2 O 3 homo-layer a significant effect on its functional properties (e.g., additional Raman vibrational modes, induced conductivity in an otherwise insulating sample) upon the Li-diffusion process is experimentally highlighted and tentatively related to the passivation of acceptor defects (i.e., formation of V Ga -nLi complexes).

Defects↗
DOE OSTI2025

Radiation-reduced diffusion of Nd in bcc Fe

Here, this study combines ab initio calculations and kinetic Monte Carlo simulations to investigate the bulk diffusion of Nd, an exemplar lanthanide element, in bcc Fe. Contrary to the conventional belief that irradiation accelerates diffusion processes, our study reveals that irradiation can unexpectedly reduce the diffusion of Nd due to the strong binding between substitutional Nd atoms and vacancies in bcc Fe. Combined with the high concentration of nonequilibrium vacancies, this promotes the abundant formation of Nd+3Va defect complexes containing a single Nd substitutional atom and three vacancies, accompanied by the depletion of Nd-vacancy pairs that mediate the diffusion of Nd.

Density functional theory (DFT)↗
DOE OSTI2026

First-principles Study of the Tritium Species Diffusion Across Ni-Zircaloy-4 Getter Interface

Tritium is a critical fuel component for experimental nuclear fusion reactors (like tokamaks), typically used in combination with deuterium. In tritium-producing burnable absorber rods (TPBARs), due to its high lithium density, LiAlO2 is used in the form of an annular ceramic pellet enriched with the Li_6 isotope located between the Zircaloy-4 liner and nickel-plated Zircaloy-4 tritium getter. Employing DFT, we explored the tritium diffusion across the pellet and getter.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms

The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. Here, we employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)A surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)B surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)A surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)B surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.

CdTe↗