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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Analysis of Short and Long Range Atomic Order in Nanocrystalline Diamonds with Application of Powder Diffractometry

Fundamental limitations, with respect to nanocrystalline materials, of the traditional elaboration of powder diffraction data like the Rietveld method are discussed. A tentative method of the analysis of powder diffraction patterns of nanocrystals is introduced which is based on the examination of the variation of lattice parameters calculated from individual Bragg lines (named the "apparent lattice parameter", alp). We examine the application of our methodology using theoretical diffraction patterns computed for models of nanocrystals with a perfect crystal lattice and for grains with a two-phase, core-shell structure. We use the method for the analysis of X-ray and neutron experimental diffraction data of nanocrystalline diamond powders of 4, 6 and 12 nm in diameter. The effects of an internal pressure and strain at the grain surface is discussed. This is based on the dependence of the alp values oil the diffraction vector Q and on the PDF analysis. It is shown, that the experimental results support well the concept of the two-phase structure of nanocrystalline diamond.

Palosz, B.↗
DOE OSTI2025

Multistage nucleation pathway in LiF molten salt mirrors the crystal–melt interface structure

Despite over a century of studies, fundamental questions remain about the processes governing crystal nucleation from melts or solutions. Research over the past three decades has presented mounting evidence for kinetic pathways of crystal nucleation that are more complex than envisioned by the simplest forms of classical theory. Such observations have been presented for colloidal and elemental systems with covalent and metallic bonding. Despite the technological and geochemical importance of molten salts, similar studies for these ionically bonded systems are currently lacking. Here we develop a machine learning interatomic potential for a model ionic system: LiF. The potential features quantum-level accuracy for both liquid and multiple solid polymorphs over wide temperature and pressure ranges and accurately reproduces experimentally measured properties. Thanks to the efficiency of the potential, which enables microsecond-scale molecular dynamics simulations, induction times for nucleation of LiF solids from their melts are computed over a range of undercoolings. With the aid of a set of robust local order parameters established here, the simulations reveal that homogeneous crystal nucleation in undercooled melts preferentially initiates from liquid regions showing slow dynamics and high bond orientational order simultaneously, and the second-shell order of both precritical nuclei and the surface of postcritical nuclei is dominated by hexagonal close packing and body-centered cubic local structure, even though the nucleus core is dominated by face-centered cubic structure corresponding to the stable rocksalt crystal structure. Finally, we establish a connection between the crystallization pathway and the equilibrium crystal-melt interface structure.

Applied Physical Sciences↗
NASA NTRS2006

Geochemistry of Pallasite Olivines and the Origin of Main-Group Pallasites

Main-group pallasites (PMG) are mixtures of iron-nickel metal and magnesian olivine thought to have been formed at the core-mantle boundary of an asteroid [1]. Some have anomalous metal compositions (PMG-am) and a few have atypically ferroan olivines (PMG-as) [2]. PMG metal is consistent with an origin as a late fractionate of the IIIAB iron core [2]. Most PMG olivines have very similar Fe/Mg ratios, likely due to subsolidus redox reaction with the metal [3]. In contrast, minor and trace elements show substantial variation, which may be explained by either: (i) PMG were formed at a range of depths in the parent asteroid; the element variations reflect variations in igneous evolution with depth, (ii) the pallasite parent asteroid was chemically heterogeneous; the heterogeneity partially survived igneous processing, or (iii) PMG represent the core-mantle boundaries of several distinct parent asteroids [4, 5]. We have continued doing major, minor and trace elements by EMPA and INAA on a wider suite of PMG olivines, and have begun doing precise oxygen isotope analyses to test these hypotheses. Manganese is homologous with Fe(2+), and can be used to distinguish between magmatic and redox processes as causes for Fe/Mg variations. PMG olivines have a range in molar 1000*Mn/Mg of 2.3-4.6 indicating substantial igneous fractionation in olivines with very similar Fe/Mg (0.138-0.148). The Mg-Mn-Fe distributions can be explained by a fractional crystallization-reduction model; higher Mn/Mg ratios reflect more evolved olivines while Fe/Mg is buffered by redox reactions with the metal. There is a positive association between Mn/Mg and Sc content that is consistent with igneous fractionation. However, most PMG olivines fall within a narrow Mn/Mg range (3.0-3.6), but these show a substantial range in Sc (1.00-2.29 micro-g/g). Assuming fractional crystallization, this Sc range could have resulted from approx.65% crystallization of an ultramafic magma. This is inconsistent with formation at the core-mantle boundary of a single asteroid [4]. One alternative is that the PMG are fragments of several asteroids, and these could have had different initial Sc contents, Mn/Mg and differences in igneous history. Our preliminary O isotope data and those of [6, 7] do not support this, although the coverage of PMG olivines is incomplete. The PMG-as Springwater is not easily fit in any scenario. Its olivine has among the highest Mn/Mg suggesting it is one of the most evolved, but the lowest Sc content suggesting it is the least evolved. The O isotopic composition of Springwater olivine is the same as that of other PMG. Thus there is no indication that it represents a distinct parent asteroid. Our preliminary O isotopic data favor a single PMG parent asteroid. In this case, the olivines are more likely melt-residues, and that the parent asteroid was initially heterogeneous in chemical, but not isotopic, composition.

Mittlefehldt, D. W.↗
NASA NTRS1984

The origin and significance of reverse zoning in melilite from Allende Type B inclusions

Many of Type B Allende inclusions are found to have reverse zoning over restricted portions of each crystal, in contrast to those in Type A's, which are reversely zoned throughout. Results of dynamic crystallization experiments on compositions similar to an average Type B inclusion are reported in which reversely zoned melilite rims were grown on normally zoned cores. The fact that these zoning patterns have been duplicated is interpreted as evidence that natural melilites having such zoning were formed by crystallization from a melt. Since reverse zoning could only be produced over a restricted range of experimental conditions, the presence in natural inclusions of the kinds of zoning patterns described here may place constraints on the conditions under which the inclusions formed.

Macpherson, G. J.↗
DOE OSTI2024

Impurity-enhanced core valence luminescence via Zn-doping in cesium magnesium chlorides

Scintillators with faster timing capabilities are currently in high demand for use in radiation detection systems in the fields of nuclear and medical physics. The limited number of suitable materials that meet the performance criteria of next generation detection systems presents an opportunity for discovery of new fast scintillator materials. In this work, the effects of doping several ultrafast core-valence luminescent (CVL) scintillators with divalent Zn is explored. Three compounds are investigated – CsMgCl 3 , Cs 2 MgCl 4 , and Cs 3 MgCl 5 – and single crystals of each doped with 5 mol% Zn are grown via the Bridgman method. Additionally, mixing across the full range of concentrations (from 0 % to 100 % Zn) is explored in the Cs 2 Mg 1-x Zn x Cl 4 and Cs 3 Mg 1-x Zn x Cl 5 systems. For low concentrations of Zn, light yields of all three compounds are enhanced (by up to ~60 %) compared to the pure crystals, achieving what we believe to be the brightest known CVL, CsMgCl 3 :Zn 5 % (3400 ± 170 ph/MeV light yield). More importantly, Zn doping does not affect the ultrafast timing properties, with each composition maintaining a single-component decay time around 1–3 ns. A sub-100 ps coincidence time resolution (CTR) is also achieved with CsMgCl 3 :Zn 5 %. The results of this work reveal a new avenue towards obtaining brighter CVL materials, which could open up possibilities for more advanced ultrafast scintillators to be discovered moving forward.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Possible Mechanisms for Turbofan Engine Ice Crystal Icing at High Altitude

A thermodynamic model is presented to describe possible mechanisms of ice formation on unheated surfaces inside a turbofan engine compression system from fully glaciated ice crystal clouds often formed at high altitude near deep convective weather systems. It is shown from the analysis that generally there could be two distinct types of ice formation: (1) when the "surface freezing fraction" is in the range of 0 to 1, dominated by the freezing of water melt from fully or partially melted ice crystals, the ice structure is formed from accretion with strong adhesion to the surface, and (2) when the "surface melting fraction" is the range of 0 to 1, dominated by the further melting of ice crystals, the ice structure is formed from accumulation of un-melted ice crystals with relatively weak bonding to the surface. The model captures important qualitative trends of the fundamental ice-crystal icing phenomenon reported earlier1,2 from the research collaboration work by NASA and the National Research Council (NRC) of Canada. Further, preliminary analysis of test data from the 2013 full scale turbofan engine ice crystal icing test3 conducted in the NASA Glenn Propulsion Systems Laboratory (PSL) has also suggested that (1) both types of ice formation occurred during the test, and (2) the model has captured some important qualitative trend of turning on (or off) the ice crystal ice formation process in the tested engine low pressure compressor (LPC) targeted area under different icing conditions that ultimately would lead to (or suppress) an engine core roll back (RB) event.

Crystal Icing↗
NASA NTRS2019

Analysis of Experimental Ice Accretion Data and Assessment of a Thermodynamic Model During Ice Crystal Icing

This paper evaluates a thermodynamic ice crystal icing model that has been previously presented to describe the possible mechanisms of icing within the core of a turbofan jet engine. The model functions between two distinct ice accretions based on a surface energy balance: freeze-dominated icing and melt-dominated icing. Freeze-dominated icing occurs when liquid water (from melted ice crystals) freezes and accretes on a surface along with the existing ice of the impinging water and ice mass. This freeze-dominated icing is characterized as having strong adhesion to the surface. The amount of ice accretion is partially dictated by a freeze fraction, which is the fraction of impinging liquid water that freezes. Melt-dominated icing occurs as unmelted ice on a surface accumulates. This melt-dominated icing is characterized by weakly bonded surface adhesion. The amount of ice accumulation is partially dictated by a melt fraction, which is the fraction of impinging ice crystals that melts. Experimentally observed ice growth rates suggest that only a small fraction of the impinging ice remains on the surface, implying a mass loss mechanism such as splash, runback, bounce, or erosion. The fraction of mass loss must be determined in conjunction with the fraction of freezing liquid water or fraction of melting ice on an icing surface for a given ice growth rate. This mass loss parameter, however, along with the freeze fraction and melt fraction, are the only experimental parameters that are currently not measured directly. Using icing growth rates from ice crystal icing experiments, a methodology that has been previously proposed is used to determine these unknown parameters. This work takes ice accretion data from tests conducted by the National Aeronautics and Space Administration (NASA) at the Glenn Research Center in 2018 that examined the fundamental physics of ice crystal icing. This paper continues evaluation of the thermodynamic model from a previous effort, with additions to the model that account for sub-freezing temperatures that have been observed at the leading edge of the airfoil during icing. The predicted temperatures were generally in good agreement with measured temperatures. Other key findings include the total wet-bulb temperature being a good first order indicator of whether icing is freeze-dominated (sub-freezing values) or melt-dominated (above freezing). Maximum sticking efficiency values, the fraction of impinging mass that adheres to a surface, was calculated to be about 0.2, and retained this maximum value for a range of melt ratios (0.3 to 0.65 and possibly higher), which is defined as the ratio of liquid water content to total water content. Higher air velocities reduced the maximum sticking efficiency and shifted the icing regime to higher melt ratio values. Finally, the leading edge ice accretion angle was found to be related to ice growth (lower growth rates for smaller angles) and melt ratio (smaller melt ratios resulted in smaller angles, likely due to erosion effects).

Ice-Crystal Icing↗
DOE OSTI2024

Functional anatomy of zinc finger antiviral protein complexes

Abstract ZAP is an antiviral protein that binds to and depletes viral RNA, which is often distinguished from vertebrate host RNA by its elevated CpG content. Two ZAP cofactors, TRIM25 and KHNYN, have activities that are poorly understood. Here, we show that functional interactions between ZAP, TRIM25 and KHNYN involve multiple domains of each protein, and that the ability of TRIM25 to multimerize via its RING domain augments ZAP activity and specificity. We show that KHNYN is an active nuclease that acts in a partly redundant manner with its homolog N4BP1. The ZAP N-terminal RNA binding domain constitutes a minimal core that is essential for antiviral complex activity, and we present a crystal structure of this domain that reveals contacts with the functionally required KHNYN C-terminal domain. These contacts are remote from the ZAP CpG binding site and would not interfere with RNA binding. Based on our dissection of ZAP, TRIM25 and KHNYN functional anatomy, we could design artificial chimeric antiviral proteins that reconstitute the antiviral function of the intact authentic proteins, but in the absence of protein domains that are otherwise required for activity. Together, these results suggest a model for the RNA recognition and action of ZAP-containing antiviral protein complexes.

Science & Technology - Other Topics↗
DOE OSTI2021

Semicomputational calculation of Bragg shift in stratified materials

The fiber Bragg grating (FBG) may be viewed as a one dimensional photonic band-gap crystal by virtue of the periodic spatial perturbation imposed on the fiber core dielectric material. Similar to media supporting Bloch waves, the engraved weak index modulation, presenting a periodic “potential” to an incoming guided mode photon of the fiber, yields useful spectral properties that have been the basis for sensing applications and emerging quantum squeezing and solitons. The response of an FBG sensor to arbitrary external stimuli represents a multiphysics problem without a known analytical solution despite the growing use of FBGs in classical and quantum sensing and metrology. Here, we study this problem by first presenting a solid mechanics model for the thermal and elastic states of a stratified material. Additionally, the model considers an embedded optical material domain that represents the Bragg grating, here in the form of an FBG. Using the output of this model, we then compute the optical modes and their temperature- and stress-induced behavior. The developed model is applicable to media of arbitrary shape and composition, including soft matter and materials with nonlinear elasticity and geometric nonlinearity. Finally, we employ the computed surface stress and temperature distributions along the grating to analytically calculate the Bragg shift, which is found to be in reasonable agreement with our experimental measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Phase Field Dislocation Dynamics (PFDD) version 2.x

This disclosure is for version 2.x of a mesoscale model called Phase Field Dislocation Dynamics (PFDD). PFDD is used for investigating deformation in nanoscale (grain sizes of ~300 nm and less) materials, such as metals and alloys. This approach models the motion and interaction of individual defects, namely dislocations, in the material using scalar-valued phase field variables, also called order parameters. The system is evolved through energy minimization thus the model calculates the total energy density in terms of the phase field variables. The energy minimization is completed using the Ginzburg-Landau equation, and is implemented with explicit time integration. The total system energy can be comprised of several terms, including the strain energy (which describes dislocation-dislocation interactions), the energy due to an applied stress (dislocation interactions with the applied stress), and a core/lattice (perfect dislocations) or generalized stacking fault (partial dislocations) energy (described the dislocation core structure). The latter term in particular may vary based on the crystal structure being modeled and is typically informed using lower length scale (e.g., atomistic) approaches, although no such (atomistic) calculations are completed within the PFDD algorithm. This basic formulation was previously reviewed by Los Alamos National Laboratory and released under license number C17113. This previously reviewed version we will henceforth refer to as PFDD v1.0. PFDD v1.0 consisted of 2 codes (one parallel and one serial) plus input files, all written in the C language. This new disclosure is addressing the next versions of the PFDD, versions 2.x. There have been several enhancements of PFDD v1.0, which are described here and included in the attached code, which we will refer to as PFDD v2.0. There are also several new features described here that are either planned or already in process and are expected to be subsequent releases, i.e., v2.1, v2.2, ...v2.x.

Hunter, Abigail↗
NASA NTRS1986

Melt-Pressed Films of Insoluble Semicrystalline Polymers

Technique known as "melt pressing" produces films from solid, insoluble, semicrystalline polymers in less than 5 minutes. Amount of crystallinity and possibly final crystal structure of film controlled in process. Induction heating, using gapped toroidal core, melts sample. Toroidal core and capacitor form tuned circuit. Below induction heating toroid, layer of insulation prevents heat transfer from insoluble film to induction heating apparatus.

Tyeryar, J. R.↗
NASA NTRS1989

The evolution of complex type B Allende inclusion - An ion microprobe trace element study

Results are presented of a detailed trace-element and isotopic analyses of the constituent phases in each of the major textural parts (mantle, core, and islands) of a Type B refractory inclusion, the USNM 5241 inclusion from Allende, first described by El Goresy et al. (1985). The REE data on 5241 were found to be largely consistent with a model in which the mantle and the core of 5241 formed sequentially out of a single melt by fractional crystallization. The numerical models of REE evolution in the 5241 melt, especially that of Eu, require that a significant mass of spinel-free island material was assimilated into the evolving melt during the last half of the solidification history of 5241. The trace element results pbtained thus strongly support the interpretation of El Goresy et al. (1985) that the spinel-free islands in the 5241 are trapped xenoliths.

Macpherson, Glenn J.↗
NASA NTRS2006

Highly Siderophile Elements in Pallasites and Diogenites, Including the New Pallasite, CMS 04071

Pallasites are long thought to represent a metallic core-silicate mantle boundary, where the IIIAB irons are linked to the crystallization history of the metallic fraction, and the HED meteorites may be linked to the silicate fraction. However, measurement of trace elements in individual metallic and silicate phases is necessary in order to fully under-stand the petrogenetic history of pallasites, as well as any magmatic processes which may link pallasites to both IIIAB irons and HED meteorites. In order to achieve this objective, abundances of a suite of elements were measured, including the highly siderophile elements (HSEs), in kamacite, taenite, troilite, schreibersite, chromite and olivine for the pallasites Admire, Imilac, Springwater, CMS 04071. In the diogenites GRO 95555, LAP 91900, and MET 00436, metal, sulfide, spinel, pyroxene, and silica were individually measured.

Danielson, L. R.↗
NASA NTRS2017

Modeling of a Turbofan Engine with Ice Crystal Ingestion in the NASA Propulsion System Laboratory

The main focus of this study is to apply a computational tool for the flow analysis of the turbine engine that has been tested with ice crystal ingestion in the Propulsion Systems Laboratory (PSL) at NASA Glenn Research Center. The PSL has been used to test a highly instrumented Honeywell ALF502R-5A (LF11) turbofan engine at simulated altitude operating conditions. Test data analysis with an engine cycle code and a compressor flow code was conducted to determine the values of key icing parameters, that can indicate the risk of ice accretion, which can lead to engine rollback (un-commanded loss of engine thrust). The full engine aerothermodynamic performance was modeled with the Honeywell Customer Deck specifically created for the ALF502R-5A engine. The mean-line compressor flow analysis code, which includes a code that models the state of the ice crystal, was used to model the air flow through the fan-core and low pressure compressor. The results of the compressor flow analyses included calculations of the ice-water flow rate to air flow rate ratio (IWAR), the local static wet bulb temperature, and the particle melt ratio throughout the flow field. It was found that the assumed particle size had a large effect on the particle melt ratio, and on the local wet bulb temperature. In this study the particle size was varied parametrically to produce a non-zero calculated melt ratio in the exit guide vane (EGV) region of the low pressure compressor (LPC) for the data points that experienced a growth of blockage there, and a subsequent engine called rollback (CRB). At data points where the engine experienced a CRB having the lowest wet bulb temperature of 492 degrees Rankine at the EGV trailing edge, the smallest particle size that produced a non-zero melt ratio (between 3 percent - 4 percent) was on the order of 1 micron. This value of melt ratio was utilized as the target for all other subsequent data points analyzed, while the particle size was varied from 1 micron - 9.5 microns to achieve the target melt ratio. For data points that did not experience a CRB which had static wet bulb temperatures in the EGV region below 492 degrees Rankine, a non-zero melt ratio could not be achieved even with a 1 micron ice particle size. The highest value of static wet bulb temperature for data points that experienced engine CRB was 498 degrees Rankine with a particle size of 9.5 microns. Based on this study of the LF11 engine test data, the range of static wet bulb temperature at the EGV exit for engine CRB was in the narrow range of 492 degrees Rankine - 498 degrees Rankine , while the minimum value of IWAR was 0.002. The rate of blockage growth due to ice accretion and boundary layer growth was estimated by scaling from a known blockage growth rate that was determined in a previous study. These results obtained from the LF11 engine analysis formed the basis of a unique “icing wedge.”

Turbo engine↗
NASA NTRS2012

Crystallization of Yamato 980459 at 0.5 GPA: Are Residual Liquids Like QUE 94201?

The Martian basaltic meteorites Y980459 and QUE94201 (henceforth referred to as Y98 and QUE respectively) are thought to represent magmatic liquid compositions, rather than being products of protracted crystallization and accumulation like the majority of other martian meteorites. Both meteorite compositions have been experimentally crystallized at 1 bar, and liquidus phases were found to match corresponding mineral core compositions in the meteorites, consistent with the notion that these meteorites represent bona fide melts. They also represent the most primitive and most evolved basaltic martian samples, respectively. Y98 has Mg# (molar Mg/Mg+Fe) approximates 65, and lacks plagioclase; whereas QUE has Mg# approximates 40, and lacks olivine. However they share important geochemical characteristics (e.g. superchondritic CaO/Al2O3, very high epsilon(sub Nd) and low Sr-87/Sr-87) that suggest they sample a similar highly depleted mantle reservoir. As such, they represent likely endmembers of martian magmatic liquid compositions, and it is natural to seek petrogenetic linkages between the two. We make no claim that the actual meteorites themselves share a genetic link (the respective ages rule that out); we are exploring only in general whether primitive martian liquids like Y98 could evolve to liquids resembling QUE. Both experimental and computational efforts have been made to determine if there is indeed such a link. Recent petrological models at 1 bar generated using MELTS suggest that a QUE-like melt can be derived from a parental melt with a Y98 composition. However, experimental studies at 1 bar have been less successful at replicating this progression. Previous experimental crystallization studies of Y98 by our group at 0.5 GPa have produced melt compositions approaching that of QUE, although these results were complicated by the presence of small, variable amounts of H2O in some of the runs owing to the use of talc/pyrex experimental assemblies. Therefore we have repeated the four experiments, augmented with additional runs, all using BaCO3 cell assemblies, which are devoid of water, and these new experiments supersede those reported earlier. Here we report results of experiments simulating equilibrium crystallization; fractional crystallization experiments are currently underway.

Rapp, J. F.↗
NASA NTRS2016

Possible Mechanisms for Turbofan Engine Ice Crystal Icing at High Altitude

A thermodynamic model is presented to describe possible mechanisms of ice formation on unheated surfaces inside a turbofan engine compression system from fully glaciated ice crystal clouds often formed at high altitude near deep convective weather systems. It is shown from the analysis that generally there could be two distinct types of ice formation: (1) when the "surface freezing fraction" is in the range of 0 to 1, dominated by the freezing of water melt from fully or partially melted ice crystals, the ice structure is formed from accretion with strong adhesion to the surface, and (2) when the "surface melting fraction" is the range of 0 to 1, dominated by the further melting of ice crystals, the ice structure is formed from accumulation of un-melted ice crystals with relatively weak bonding to the surface. The model captures important qualitative trends of the fundamental ice-crystal icing phenomenon reported earlier (Refs. 1 and 2) from the research collaboration work by NASA and the National Research Council (NRC) of Canada. Further, preliminary analysis of test data from the 2013 full scale turbofan engine ice crystal icing test (Ref. 3) conducted in the NASA Glenn Propulsion Systems Laboratory (PSL) has also suggested that (1) both types of ice formation occurred during the test, and (2) the model has captured some important qualitative trend of turning on (or off) the ice crystal ice formation process in the tested engine low pressure compressor (LPC) targeted area under different icing conditions that ultimately would lead to (or suppress) an engine core roll back (RB) event.

Crystal Icing↗
DOE OSTI2025

ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials

Icosahedral boron materials, which include regular icosahedra of 12 boron atoms have gained increasing attention due to their potential applications as superhard materials, semiconductors, and energy storage media. However, the synthesis of high quality crystals of these materials has been a major barrier to the development of these applications. To enable computational prediction of synthesis conditions yielding high-quality icosahedral boron crystals, herein we tested and refined a set of ReaxFF parameters for the nucleation and growth of such crystals. We focused on matching the relative energies of small boron clusters obtained by density functional theory since such small clusters and similar motifs are likely present in crystal nuclei and at the interface of growing crystals. Using a training set of B 80 clusters, including a low-energy core–shell structure containing a B 12 icosahedron core and a high-energy single-shell structure produced in preliminary ReaxFF simulations, the ReaxFF parameter set was refined to better reproduce energies calculated by density functional theory (DFT). Among existing ReaxFF parameter sets and the machine-learning interatomic potentials MACE-MP-0, MACE-MP-0b3, MACE-MPA-0, PFP v7.0.0, and SevenNet-MF-ompa, only our new parameter set and PFP v7.0.0 correctly ranked these B 80 clusters. This refinement led to improved agreement with DFT for a test set of 58 clusters consisting of 8–103 boron atoms. Furthermore, our refined parameter set yielded greater local icosahedral structure than the previously existing ReaxFF parameter set for larger scale simulations of crystallization from supercooled liquid boron. Additionally, simulations of solid boron in contact with molten nickel using our refined ReaxFF parameters yielded a boron solubility value that agrees moderately well with experimental expectations, while the previous boron parameters gave a value that was much too low.

boron↗