Engineering topics

Johnson, D. D.

Publications and source records attributed to Johnson, D. D..

13 records

DOE OSTI2024

Magnetic ordering in Eu 2 In and Eu 2 Sn

Eu 2 In and Eu 2 Sn crystallize in the orthorhombic Co 2 Si-type structure (oP12, Pnma, No. 62) with In and Sn atoms occupying one 4c site and the Eu atoms filling two other 4c sites. Eu 2 In has a nearly ideal first-order magnetostructural transition (FOMT) at 55 K with a hysteresis of less than 0.1 K, a large entropy change and an adiabatic temperature change of 5.0 K in a field of 2 T. The anhysteretic nature of the FOMT is likely due to there being no change in cell symmetry and relatively small changes in the lattice parameters. There is no magnetostructural transition in Eu2Sn. In this work we present the results of powder neutron diffraction, magnetization, and Eu Mössbauer spectroscopy aimed to investigate the nature of magnetic order for both Eu 2 In and Eu 2 Sn. The Eu Mössbauer spectrum of Eu 2 In at 5 K shows two equal area components, consistent with Eu occupying two equal multiplicity crystallographic sites. However, the different hyperfine fields (B) of 27 T and 17 T suggest that the magnetic environments of the Eu moments on the two 4c sites are different. Neutron diffraction data at 2.5 K show that in Eu 2 In the order is ferromagnetic, with Eu moments on both Eu sites oriented parallel to the a-axis; moment values of 6.8 μB and 6.5 μB were found. For Eu 2 Sn measurements find two antiferromagnetic transitions, which are corroborated by neutron diffraction. Analysis of density-functional theory calculations shows negligible energy difference between differing magnetic configurations, indirectly supporting stability of multiple magnetic structures observed experimentally. While the transition at T N1 = 30 K corresponds to the formation of a simple k 1 = 0 antiferromagnetic structure with Eu-moments pointing along the b-axis, at T N2 = 13 K a coexisting second magnetic order with k 2 = [0, ½, ½] appears.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Orientation dependence of the effect of short-range ordering on the plastic deformation of a medium entropy alloy

Multi-principal-element alloys (also known as medium and high entropy alloys) offer a much larger and richer design space than conventional alloys, providing opportunities for discovering new functionalities and their governing physics. Some of these alloys exhibit an outstanding combination of high strength and ductility, linked to the activation of various deformation modes triggered by low-energy stacking faults. However, a pressing question remains: Is the plasticity of medium- and high-entropy alloys governed only by stacking fault energy, or does atomic short-range order (SRO) play a role? Here, to answer this, we investigated how SRO affects the deformation in single-crystalline NiCoCr, with previous contradictory findings. First, we established unique experimental evidence for SRO formation in bulk single crystals using high-energy synchrotron transmission X-Ray Diffraction. By tuning the degree of SRO by aging at high temperatures, twinning density and strain-induced martensitic phase transformation can be significantly increased in the [110] and [111] orientations under tension, increasing the tensile ductility; yet, no increase was observed along the [001] orientation due to lack of TWinning-Induced Plasticity (TWIP) or TRansformation-Induced Plasticity (TRIP), indicating a strong crystallographic orientation dependence. Our first-principles thermodynamic calculations unequivocally show SRO exists and governs the observed microstructural evolution and deformation hardening behavior. Here we find direct proof that SRO triggers a simultaneous TWIP and TRIP in NiCoCr, a rare microstructural evolution path. Our findings establish that the interplay of SRO and plasticity could be exploited to alter deformation modes and yield unprecedented mechanical response in medium- and high-entropy alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Distilling physical origins of hardness in multi-principal element alloys directly from ensemble neural network models

Abstract Despite a plethora of data being generated on the mechanical behavior of multi-principal element alloys, a systematic assessment remains inaccessible via Edisonian approaches. We approach this challenge by considering the specific case of alloy hardness, and present a machine-learning framework that captures the essential physical features contributing to hardness and allows high-throughput exploration of multi-dimensional compositional space. The model, tested on diverse datasets, was used to explore and successfully predict hardness in Al x Ti y (CrFeNi) 1- x - y , Hf x Co y (CrFeNi) 1- x - y and Al x (TiZrHf) 1- x systems supported by data from density-functional theory predicted phase stability and ordering behavior. The experimental validation of hardness was done on TiZrHfAl x . The selected systems pose diverse challenges due to the presence of ordering and clustering pairs, as well as vacancy-stabilized novel structures. We also present a detailed model analysis that integrates local partial-dependencies with a compositional-stimulus and model-response study to derive material-specific insights from the decision-making process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

First-order magnetic phase transition in P r 2 In with negligible thermomagnetic hysteresis

Magnetic first-order phase transitions are key for the emergence of functionalities of fundamental and applied significance, including magnetic shape memory as well as magnetostrictive and magnetocaloric effects. Such transitions are usually associated with thermomagnetic hysteresis. In this paper we report the observation of a firstorder transition in Pr 2 In from a paramagnetic to a ferromagnetic state at $T_C$ = 57K without a detectable thermomagnetic hysteresis, which is also accompanied by a large magnetocaloric effect. The peculiar electronic structure of Pr2In exhibiting a large density of states near the Fermi energy explains the highly responsive magnetic behavior of the material. The magnetic properties of Pr 2 In are reported, including observation of another (second-order) magnetic transition at 35 K.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of synthesis temperature on the phase formation of NiTiAlFeCr compositionally complex alloy thin films

Here, the synthesis temperature dependent phase formation of Ni 10 Ti 10 Al 25 Fe 35 Cr 20 thin films is compared to a bulk processed sample of identical composition. The as-cast alloy exhibits a dual-phase microstructure which is composed of a disordered BCC phase and AlNiTi-based B2- and/or L2 1 -ordered phase(s). Formation of the BCC phase as well as an ordered AlNi-based B2 phase is observed for a thin film synthesised at 500 °C (ratio of synthesis temperature of thin film to melting temperature of bulk alloy: T/T m = 0.49), which is attributed to both surface and bulk diffusion mediated growth. Post deposition annealing at 900 °C (T/T m = 0.75) of a thin film deposited without intentional heating results in the formation of NiAlTi-based B2 and/or L2 1 -phase(s) similar to the bulk sample, which is attributed to bulk diffusion. Depositions conducted at room temperature without intentional substrate heating (T/T m = 0.20) resulted in the formation of an X-ray amorphous phase, while a substrate temperature increase to 175 °C (T/T m = 0.28) causes the formation of a BCC phase. Atom probe tomography of the thin films deposited without intentional substrate heating and at 175 °C indicates the formation of ~5 nm and ~10 nm FeAl-rich domains, respectively. This can be rationalized based on the activation energy for surface diffusion, as Ti and Ni exhibt 2.5 to 4 times larger activation energy barriers than Al, Fe and Cr. It is evident from the homologous temperature that the phase formation observed at 500 °C (T/T m = 0.49) is a result of both surface and bulk diffusion. As the temperature is reduced, the formation of FeAl-rich domains can be understood based on the differences in activation energy for surface diffusion and is consistent with kinetically limited thin film growth.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Non-Fermi-liquid types of behavior associated with a magnetic quantum critical point in Sr ( Co 1 - x Ni x ) 2 As 2 single crystals

The compound SrCo 2 As 2 with the body-centered tetragonal ThCr 2 Si 2 structure is known to remain paramagnetic down to a temperature T = 0.05 K, but inelastic neutron scattering studies have shown that both ferromagnetic (FM) and antiferromagnetic (AFM) fluctuations occur in single crystals. Thus it is of interest to study how the magnetism evolves on doping SrCo 2 As 2 . Previous work on polycrystalline samples of Sr (Co 1-x Ni x ) 2 As 2 indicated the development of AFM order for 0 < x ≲ 0.3. Here we studied single crystals of Sr(Co 1-x Ni x ) 2 As 2 for 0 < x ≤ 1 and confirmed the occurrence of AFM order which we deduce to have a c -axis helix structure. We also find evidence for an unusual composition-induced magnetic quantum critical point at x ≈ 0.3 where non-Fermi-liquid types of behavior were revealed by heat capacity and electrical resisitivity measurements at low T. Electron-doped Sr (Co 1-x Ni x ) 2 As 2 single crystals with compositions x = 0 to 0.9 were grown out of self-flux and SrNi 2 As 2 single crystals out of Bi flux. The crystals were characterized using single-crystal x-ray diffraction (XRD) at room temperature, and magnetic susceptibility χ (H, T), isothermal magnetization M (H, T), heat capacity Cp (H, T), and electrical resistivity ρ (H, T) measurements versus applied magnetic field H and T. The XRD studies show that the system undergoes a continuous structural crossover from the uncollapsed-tetragonal (ucT) structure to the collapsed tetragonal (cT) structure with increasing Ni doping. The χ(T) data show that SrCo 2 As 2 exhibits an AFM ground state almost immediately upon Ni doping on the Co site. Ab initio electronic-structure calculations for x = 0 and 0.15 indicate that a flat band with a peak in the density of states just above the Fermi energy is responsible for this initial magnetic-ordering behavior on Ni doping. The AFM ordering is observed in the range 0.013 ≤ x ≤ 0.25 with the ordered moments aligned in the ab plane and with a maximum ordering temperature T N = 26.5 K at x = 0.10. The Curie-Weiss-like T dependence of χ in the paramagnetic (PM) state indicates dominant FM interactions. The behavior of the anisotropic susceptibilities below T N suggests a planar helical magnetic ground state with a composition-dependent pitch based on a local-moment molecular-field-theory model, with FM interactions in the ab plane and weaker AFM interactions along the helix c axis. However, the small ordered (saturation) moments ~0.1 μ B per transition metal atom, where μ B is the Bohr magneton, and the values of the Rhodes-Wohlfarth ratio indicate that the magnetism is itinerant. The high-field M (H) isotherms and the low-field χ-1 ( T > T N ) data were successfully analyzed within the framework of Takahashi's theory of FM spin fluctuations. The C p (T) at low T exhibits Fermi-liquid behavior for 0 ≤ x ≤ 0.15 , whereas an evolution to a logarithmic non-Fermi-liquid (NFL) behavior is found for x = 0.2 to 0.3. The logarithmic dependence is suppressed in an applied magnetic field. The low- T ρ ( H = 0 , T ) data show a T 2 dependence for 0 ≤ x ≤ 0.20 and a power-law dependence ρ (H = 0, T) = ρ 0 + AT n with n < 2 for x = 0.20 and 0.30. The exponent n shows a notable field dependence, suggesting both doping- and magnetic-field-tuned quantum critical phenomena. These low- T NFL types of behavior observed in the C p and ρ measurements are most evident near the quantum critical concentration x ≈ 0.3 at which a T = 0 composition-induced transition from the AFM phase to the PM phase occurs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

A Review of Equation-of-State Models for Inertial Confinement Fusion Materials

Material equation-of-state (EOS) models, generally providing the pressure and internal energy for a given density and temperature, are required to close the equations of hydrodynamics. As a result they are an essential piece of physics used to simulate inertial con nement fusion (ICF) implosions. Historically, EOS models based on different physical/chemical pictures of matter have been developed for ICF relevant materials such as the deuterium (D2) or deuterium-tritium (DT) fuel, as well as candidate ablator materials such as polystyrene (CH), glow-discharge polymer (GDP), Berylium (Be), Carbon (C), and boron carbide (B 4 C). The accuracy of these EOS models can directly affect the reliability of ICF target design and understanding, as shock timing and material compressibility are essentially determined by what EOS models are used in ICF simulations. Systematic comparisons of current EOS models, benchmarking with experiments, not only help us to understand what model differences are and why they occur, but also to identify the state-of-the-art EOS models for ICF target designers to use. For this purpose, the first Equation of- State Workshop, supported by the US Department of Energy's ICF program, was held at the Laboratory for Laser Energetics (LLE), University of Rochester on 31 May - 2nd June, 2017. Finally, this paper presents a detailed review on the findings from this workshop: (1) 5-10% model-model variations exist throughout the relevant parameter space, and can be much larger in regions where ionization and dissociation are occurring, (2) the D 2 EOS is particularly uncertain, with no single model able to match the available experimental data, and this drives similar uncertainties in the CH EOS, and (3) new experimental capabilities such as Hugoniot measurements around 100 Mbar and high-quality temperature measurements are essential to reducing EOS uncertainty.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Here, gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au 1–x Fe x alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x=0.19, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x=0.19, suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Enhancement of the superconducting gap by nesting in CaKFe 4 As 4 : A new high temperature superconductor

We use high resolution angle resolved photoemission spectroscopy and density functional theory with measured crystal structure parameters to study the electronic properties of CaKFe 4 As 4 . In contrast to the related CaFe 2 As 2 compounds, CaKFe 4 As 4 has a high T c of 35 K at stochiometric composition. This presents a unique opportunity to study the properties of high temperature superconductivity in the iron arsenides in the absence of doping or substitution. The Fermi surface consists of several hole and electron pockets that have a range of diameters. We find that the values of the superconducting gap are nearly isotropic (within the explored portions of the Brillouin zone), but are significantly different for each of the Fermi surface (FS) sheets. Most importantly, we find that the momentum dependence of the gap magnitude plotted across the entire Brillouin zone displays a strong deviation from the simple cos( k x )cos( k y ) functional form of the gap function, proposed by the scenario of Cooper pairing driven by a short range antiferromagnetic exchange interaction. Instead, the maximum value of the gap is observed on FS sheets that are closest to the ideal nesting condition, in contrast to previous observations in other ferropnictides. Finally, these results provide strong support for the multiband character of superconductivity in CaKFe 4 As 4 , in which Cooper pairing forms on the electron and the hole bands interacting via a dominant interband repulsive interaction, enhanced by band nesting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L2 1 ) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Asymmetric mass acquisition in LaBi. Topological semimetal candidate

We use our high resolution He-lamp-based, tunable laser-based angle-resolved photoemission spectroscopy measurements and density functional theory calculations to study the electronic properties of LaBi, a binary system that was proposed to be a member of a new family of topological semimetals. Both bulk and surface bands are present in the spectra. Furthermore, the dispersion of the surface state is highly unusual. It resembles a Dirac cone, but upon closer inspection we can clearly detect an energy gap. The bottom band follows roughly a parabolic dispersion. The dispersion of the top band remains very linear, “V” -shape like, with the tip approaching very closely to the extrapolated location of Dirac point. Finally, such asymmetric mass acquisition is highly unusual and opens a possibility of a new topological phenomenon that has yet to be understood.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Dirac node arcs in PtSn 4

In topological quantum materials 1,2,3 the conduction and valence bands are connected at points or along lines in the momentum space. A number of studies have demonstrated that several materials are indeed Dirac/Weyl semimetals 4,5,6,7,8 . However, there is still no experimental confirmation of materials with line nodes, in which the Dirac nodes form closed loops in the momentum space 2,3 . Here we report the discovery of a novel topological structure—Dirac node arcs—in the ultrahigh magnetoresistive material PtSn 4 using laser-based angle-resolved photoemission spectroscopy data and density functional theory calculations. Unlike the closed loops of line nodes, the Dirac node arc structure arises owing to the surface states and resembles the Dirac dispersion in graphene that is extended along a short line in the momentum space. Here, we propose that this reported Dirac node arc structure is a novel topological state that provides an exciting platform for studying the exotic properties of Dirac fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Better band gaps with asymptotically corrected local exchange potentials

In this study, we formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following T. Stein et al. [Phys. Rev. Lett. 105, 266802 (2010)]. For electronic-structure problems, the vLB correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semilocal functionals. The vLB + IP correction produces a large improvement in the eigenvalues over those from the LDA due to correct asymptotic behavior and atomic shell structures, as shown in rare-gas, alkaline-earth, zinc-based oxides, alkali halides, sulfides, and nitrides. In half-Heusler alloys, this asymptotically corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also consider finite-sized systems [e.g., ringed boron nitride (B 12 N 12 ) and graphene (C 24 )] to emphasize the wide applicability of the method.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗