Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Peierls”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Phase diagram of the frustrated spin-1/2 Heisenberg antiferromagnet in two dimensions

A Lanczos technique is used to study the frustrated spin-1/2 Heisenberg model on square lattices of 16 and 20 sites. Frustration is introduced by an interaction along the diagonals of the plaquettes with coupling J2 greater than or equal to 0. For large J2, the ground state breaks (spontaneously) the lattice rotational symmetry. For intermediate values of J2, the squares of order parameters associated with spin-Peierls and 'twisted'states have a peak, while a similar quantity for a chiral state shows no interesting structure.

Dagotto, Elbio↗
NASA NTRS1990

Investigation of the asymmetric misfit dislocation morphology in epitaxial layers with the zinc-blende structure

The source of the asymmetry in the dislocation morphology exhibited in the epitaxial growth of compound semiconductors on (100) was investigated. A thickness wedge of p- and n-type GaAs(0.95)P(0.05) was grown on GaAs by metalorganic chemical vapor deposition, and the effect of misorientation on the resolved shear stress for each slip system was calculated and eliminated as the source of the asymmetry. Another potential source of asymmetry, the thickness gradient, was also eliminated. Results show that the substrate misorientation and the thickness gradient do not significantly contribute to the asymmetry and that the dominant contributor to the asymmetry of misfit dislocations in the (001) epitaxial interface can be attributed to the differences in the Peierls barriers between the two types of dilocations in GaAsP/GaAs.

Fox, Bradley A.↗
NASA NTRS1991

The high temperature creep behavior of oxides and oxide fibers

A thorough review of the literature was conducted on the high-temperature creep behavior of single and polycrystalline oxides which potentially could serve as fiber reinforcements in ceramics or metal matrix applications. Sapphire when oriented with the basal plane perpendicular to the fiber axis (c-axis oriented) is highly creep resistant at temperatures in excess of 1600 C and applied loads of 100 MPa and higher. Pyramidal slip is preferentially activated in sapphire under these conditions and steady-state creep rates in the range of 10(exp -7) to 10 (exp -8)/s were reported. Data on the creep resistance of polycrystalline beryllia suggest that C-axiz oriented single crystal beryllia may be a viable candidate as a fiber reinforcement material; however, the issure of fabricability and moisture sensitivity must be addressed for this material. Yttrium aluminum garnet (YAG) also appears to be a fiber candidate material having a high resistance to creep which is due to it's complex crystal structure and high Peierl resistance. The high creep resistance of garnet suggests that there may be other complex ternary oxides such as single crystal mullite which may also be candidate materials for fiber reinforcements. Finally, CVD and single crystal SiC, although not oxides, do possess a high resistance to creep in the temperature range between 1550 and 1850 C and under stresses of 110 to 220 MPa. From a review of the literature, it appears that for high creep resistant applications sapphire, silicon carbide, yttrium aluminum garnet, mullite, and beryllia are desirable candidate materials which require further investigation.

Jones, Linda E.↗
NASA NTRS1993

The legacy of uncertainty

An historical account is given of the circumstances whereby the uncertainty relations were introduced into physics by Heisenberg. The criticisms of QED on measurement-theoretical grounds by Landau and Peierls are then discussed, as well as the response to them by Bohr and Rosenfeld. Finally, some examples are given of how the new freedom to advance radical proposals, in part the result of the revolution brought about by 'uncertainty,' was implemented in dealing with the new phenomena encountered in elementary particle physics in the 1930's.

Brown, Laurie M.↗
NASA NTRS1999

Chain Dynamics in Magnetorheological Suspensions

Magnetorheological (MR) suspensions are composed of colloidal particles which acquire dipole moments when subjected to an external magnetic field. At sufficient field strengths and concentrations, the dipolar particles rapidly aggregate to form long chains. Subsequent lateral cross-linking of the dipolar chains is responsible for a rapid liquid-to-solid-like rheological transition. The unique, magnetically-activated rheological properties of MR suspensions make them ideal for interfacing mechanical systems to electronic controls. Additionally, the ability to experimentally probe colloidal suspensions interacting through tunable anisotropic potentials is of fundamental interest. Our current experimental work has focused on understanding the fluctuations of dipolar chains. It has been proposed by Halsey and Toor (HT) that the strong Landau-Peierls thermal fluctuations of dipolar chains could be responsible for long-range attractions between chains. Such interactions will govern the long-time relaxation of MR suspensions. We have synthesized monodisperse neutrally buoyant MR suspensions by density matching stabilized ferrofluid emulsion droplets with D2O. This allows us to probe the dynamics of the dipolar chains using light scattering without gravitational, interfacial, and polydispersity effects to resolve the short-wavelength dynamics of the dipolar chains. We used diffusing wave spectroscopy to measure these dynamics. The particle displacements at short times that show an independence to the field strength, but at long times exhibit a constrained, sub-diffusive motion that slows as the dipole strength is increased. The experiments are in good qualitative agreement with Brownian dynamics simulations of dipolar chains. Although there have been several important and detailed studies of the structure and interactions in MR suspensions, there has not been conclusive evidence that supports or contradicts the HT model prediction that long-range interactions exist between fluctuating chains of dipolar particles. Resolving this issue would contribute greatly to the understanding of these interesting and important materials. We have begun to test the predictions of the HT model by both examining the dynamics of individual chains and by measuring the forces between dipolar chains directly to accurately and quantitatively assess the interactions that they experience. To do so, we employ optical trapping techniques and video-microscopy to manipulate and observe our samples on the microscopic level. With these techniques, it is possible to observe chains that are fluctuating freely in three-dimensions, independent of interfacial effects. More importantly, we are able to controllably observe the interactions of two chains at various separations to measure the force-distance profile. The techniques also allow us to study the mechanical properties of individual chains and chain clusters. Our work to this point has focused on reversibly-formed dipolar chains due to field induced dipoles where the combination of this chaining, the dipolar forces, and the hydrodynamic interactions that dictate the rheology of the suspensions. One can envision, however, many situations where optical, electronic, or rheological behavior may be optimized with magneto-responsive anisotropic particles. Chains of polarizable particles may have the best properties as they can coil and flex in the absence of a field and stiffen and orient when a field is applied. We have recently demonstrated a synthesis of stable, permanent paramagnetic chains by both covalently and physically linking paramagnetic colloidal particles. The method employed allows us to create monodisperse chains of controlled length. We observed the stability, field-alignment, and rigidity of this new class of materials. The chains may exhibit unique rheological properties in an applied magnetic field over isotropic suspensions of paramagnetic particles. They are also useful rheological models as bead-spring systems. These chains form the basis for our current experiments with optical traps.

Gast, A. P.↗
DOE OSTI2021

Directional amorphization of covalently-bonded solids: A generalized deformation mechanism in extreme loading

Shock compression subjects materials to a unique regime of high quasi-hydrostatic pressure and coupled shear stresses for durations on the order of 1–10 nanoseconds for laser-driven loading of samples. There is, additionally, an attendant temperature increase due to the shock and the mechanisms of plastic deformation in metals whereby dislocations, twins, and phase transitions nucleate and propagate at velocities near the sound speed. Covalently bonded materials have, by virtue of the directionality of their bonds, great difficulty in responding by conventional plastic deformation to this extreme regime of shock compression. Here, we propose that the shear from shock compression induces amorphization, as observed in Si, Ge, B4C, SiC, and olivine ((Mg, Fe) 2 SO 4 ) and that this is a general deformation mechanism in a broad class of covalently bonded materials. The crystalline structure transforms to amorphous along regions of maximum shear stress, forming nanoscale bands, and thereby relaxing the shear component of the imposed shock stress. This process is usually preceded by the emission and propagation of a critical concentration of dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

TiSe 2 is a band insulator created by lattice fluctuations, not an excitonic insulator

TiSe 2 is a narrow-gap insulator with a rich array of unique properties. In addition to being a superconductor under certain modifications, it is commonly thought to be a rare realisation of an excitonic insulator. Below 200 K, TiSe 2 undergoes a transition from a high-symmetry ($P\bar{3}m1$) phase to a low-symmetry ($P\bar{3}c1$) charge density wave (CDW). Here we establish that it is indeed an insulator in both $P\bar{3}m1$ and $P\bar{3}c1$ phases. However, the insulating state is driven not by excitonic effects but by symmetry-breaking. In the CDW phase it is static. At high temperature, thermally driven instantaneous deviations from $P\bar{3}m1$ break the symmetry on the characteristic time scale of a phonon. Even though the time-averaged lattice structure assumes $P\bar{3}m1$ symmetry, the time-averaged energy band structure is closer to the CDW phase - a rare instance of a metal-insulator transition induced by dynamical symmetry breaking. We establish these conclusions from quasiparticle self-consistent GW (QSGW) and many-body calculations (QS$G\widehat{W}$), in combination with molecular dynamics simulations to capture the effects of thermal disorder. The many-body theory includes explicitly ladder diagrams in the polarizability, which incorporates excitonic effects in an ab initio manner. We find that the excitonic modification to the potential is weak, ruling out the possibility that TiSe 2 is an excitonic insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Overview of the MAST Upgrade physics programme: testing novel concepts at low aspect ratio to inform future devices

The research programme performed on the Mega Amp Spherical Tokamak (MAST) Upgrade experiment has made significant advances in developing the physics understanding of low aspect ratio tokamaks in support of the operation of ITER and design of fusion powerplants. High performance plasma scenarios have been developed to facilitate a broad programme of experiments, in which confinement is constrained by the presence of m/n = 2/1 modes that cause substantial losses of fast ions. The onset of these modes coincides with the q = 2 surface residing in a local minimum in the toroidal current density profile. The maximum electron temperature at the pedestal top, T e,ped is limited with gas fuelling to ∼350 eV to maintain regular ELMs; higher T e,ped results in a transition to a non-stationary ELM-free regime. The operational space of spherical tokamaks has been expanded into small and ELM-free regimes. Strong shaping of the last closed flux surface can induce a transition from large to small ELMs, and ELM suppression with resonant magnetic perturbations has been observed for the first time in a low aspect ratio tokamak. Negative triangularity shaping has induced a transition from ELMy H-mode to a high-performance L-mode regime for the first time in a low aspect ratio tokamak. In studies of fast ion confinement, losses of fast particles due to Global Alfvén Eigenmodes have been identified. Interactions between fast ions generated by off-axis neutral beam injection and thermal neutrals can result in significant losses of fast ions. Experiments with on- and off-axis neutral beam injection exhibit a flux pumping mechanism, where the central safety factor is held to ∼1 in the absence of sawteeth. In studies of pedestal physics, it has been found that elevated main chamber neutral pressures result in an increase in the electron density and reduction in the temperature at the pedestal top. Advances in understanding plasma exhaust include the integration of a high-performance plasma core with detached outer divertors in the X-point target configuration. A newly commissioned lower divertor cryopump reduces the lower divertor neutral pressure by up to 50%, with minimal effect on the main chamber or upper divertor. New measurements and SOLPS-ITER simulations emphasise the importance of plasma–neutral interactions on divertor detachment in the conditions accessible in experiments. Real-time control of the ionisation front location in both divertor chambers independently has been demonstrated in double null experiments, enabled by the tightly baffled divertor chambers.

MAST Upgrade↗
DOE OSTI2025

Intercalation induced quasi-freestanding layer in TiSe 2

Angle-resolved photoemission spectroscopy is employed to study the electronic structure of bulk TiSe 2 before and after doping with potassium impurities. A splitting in the conduction band into two branches is observed after room-temperature deposition. The splitting energy increases to approximately 130 meV when the sample is cooled to 40 K. One branch exhibits a nondispersive two-dimensional feature, while the other shows the characteristics of three-dimensional bulk band dispersion. Core-level spectroscopy suggests that the K impurities predominantly occupy the intercalated sites within the van der Waals gap. Furthermore, the results indicate the formation of a quasi-freestanding TiSe 2 layer. Additionally, doping completely suppresses the periodic lattice distortion in the surface region. These findings are further supported by density functional theory calculations, which compare the band structure of monolayer and bulk TiSe 2 with experimental data. Thus, the dimensional and intrinsic electronic properties of 1⁢𝑇−TiSe 2 can be controlled through the intercalation procedure used in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Metal-insulator transition in V 2 O 3 with intrinsic defects

Vanadium sesquioxide (V 2 O 3 ) is a Mott insulator exhibiting a temperature-dependent metal-insulator transition (MIT) at 165 K accompanied by both a magnetic and structural transition. Although it is expected to be a metal under conventional band theory, electron interactions at low temperature cause it to behave like an insulator, making it difficult to accurately model its electronic properties with standard ab initio methods. As such, accurate theoretical assessments of the MIT with point defects requires special attention to the type of functionals used. In this study, we conclude that the PBE + U functional provides the best compromise between accuracy and efficiency in calculating the properties related to the MIT between low-temperature and high-temperature V 2 O 3 . We use this functional to explore the various influences that intrinsic point defects will have on the MIT in V 2 O 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Valence bond order in a honeycomb antiferromagnet coupled to quantum phonons

We use exact quantum Monte Carlo simulations to demonstrate that the Néel ground state of an antiferromagnetic SU(2) spin-1/2 Heisenberg model on the honeycomb lattice can be destroyed by a coupling to quantum phonons. Here, we find a clear first-order transition to a valence bond solid state with Kekulé order instead of a deconfined quantum critical point. However, quantum lattice fluctuations can drive the transition towards weakly first order, revealing a tunability of the transition by the retardation of the interaction. In contrast to the one-dimensional case, our phase diagram in the adiabatic regime is qualitatively different from the frustrated J 1 –J 2 model. Our results suggest that a coupling to bond phonons can induce Kekulé order in Dirac systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Switching of the electron-phonon interaction in 1 T –VSe 2 assisted by hot carriers

We apply an intense infrared laser pulse in order to perturb the electronic and vibrational states in the three-dimensional charge density wave material 1T-VSe 2 . Ultrafast snapshots of the light-induced hot carrier dynamics and nonequilibrium quasiparticle spectral function are collected using time- and angle-resolved photoemission spectroscopy. Furthermore, the hot carrier temperature and time-dependent electronic self-energy are extracted from the time-dependent spectral function, revealing that incoherent electron-phonon interactions heat the lattice above the charge density wave critical temperature on a timescale of (200 ± 40) fs. Density functional perturbation theory calculations establish that the presence of hot carriers alters the overall phonon dispersion and quenches efficient low-energy acoustic phonon scattering channels, which results in a new quasiequilibrium state that is experimentally observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Charge-ordered state satisfying the Anderson condition in LiRh 2 O 4 arising from local dimer order

Here we report on the charge-ordered structure of LiRh 2 O 4 arising below the metal-insulator transition at 170 K. Structural studies using synchrotron x rays have revealed that the charge-ordered states of Rh 3+ and Rh 4+ with dimerization are realized in the low-temperature phase below 170 K. Although the low-temperature ground state resembles that of CuIr 2 S 4 , a charge-ordering pattern satisfying the Anderson condition is realized in LiRh 2 O 4 . Based on structural information such as the short-range order of dimers appearing above the transition temperature and the weakening of the correlation between rhodium one-dimensional chains appearing in the crystal structure, we argue that the Coulomb interaction plays an important role in determining the charge-ordering patterns.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ultrafast X-Ray Scattering Reveals Composite Amplitude Collective Mode in the Weyl Charge Density Wave Material ( TaSe 4 ) 2 I

Here we report ultrafast x-ray scattering experiments of the quasi-1D charge density wave (CDW) material (TaSe 4 ) 2⁢ I following ultrafast infrared photoexcitation. From the time-dependent diffraction signal at the CDW sidebands we identify a 0.11 THz amplitude mode derived primarily from a transverse acoustic mode of the high-symmetry structure. From our measurements we determine that this mode interacts with the valence charge indirectly through another collective mode, and that the CDW system in (TaSe 4 ) 2 ⁢I has a composite nature supporting multiple dynamically active structural degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Metallization of colloidal crystals

Colloidal crystals formed by size-asymmetric binary particles coassemble into a wide variety of colloidal compounds with lattices akin to ionic crystals. Recently, a transition from a compound phase with a sublattice of small particles to a metal-like phase in which the small particles are delocalized has been predicted computationally and observed experimentally. In this colloidal metallic phase, the small particles roam the crystal maintaining the integrity of the lattice of large particles, as electrons do in metals. A similar transition also occurs in superionic crystals, termed sublattice melting. Here, we use energetic principles and a generalized molecular dynamics model of a binary system of functionalized nanoparticles to analyze the transition to sublattice delocalization in different coassembled crystal phases as a function of temperature (T), number of grafted chains on the small particles, and number ratio between the small and large particles n s : n l . Here we find that n s : n l is the primary determinant of crystal type due to energetic interactions and interstitial site filling, while the number of grafted chains per small particle determines the stability of these crystals. We observe first-order sublattice delocalization transitions as T increases, in which the host lattice transforms from low- to high-symmetry crystal structures, including A20 → bct → bcc, A d → bct → bcc, and bcc → bcc/fcc → fcc transitions and lattices. Analogous sublattice transitions driven primarily by lattice vibrations have been seen in some atomic materials exhibiting an insulator-metal transition also referred to as metallization. We also find minima in the lattice vibrations and diffusion coefficient of small particles as a function of n s : n l , indicating enhanced stability of certain crystal structures for n s : n l values that form compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomistic Investigation of Plastic Deformation and Dislocation Motion in Uranium Mononitride

Uranium mononitride (UN) is a promising advanced nuclear fuel due to its high thermal conductivity and high fissile density. However, many aspects of its mechanical behavior, particularly at reactor-relevant conditions, remain unclear. In this study, molecular dynamics (MD) simulations were employed to investigate the deformation behavior and dislocation motion in UN. We found that the Kocevski potential predicts the principal slip system as $\frac{1}{2}$ $\langle110\rangle${110}, aligning with experimental data. On the other hand, the Tseplyaev potential predicts slip to primarily occur on $\frac{1}{2}$ $\langle110\rangle${111}. MD simulations of stress–strain behavior were used to estimate the nanoindentation hardness, revealing that the Kocevski potential accurately predicts hardness even though it fails to model dynamic plasticity. Complete dislocation mobility functions have been fitted for the edge and screw dislocations in both the thermally activated and phonon-drag regimes. The 300 K linear mobility of the edge dislocation using the Tseplyaev potential was found to be 817 Pa -1 ·s -1 , whereas that of the screw dislocation using the Kocevski potential was found to be 4546 Pa -1 ·s -1 . At intermediate stresses, we observed that the subsonic steady-state motion of the edge dislocation in UN is intermittently interrupted by velocity jumps, reaching the average sound velocity. Finally, the threshold Schmid stress is calculated as 179–197 MPa, which gives an upper-limit estimate of the uniaxial yield stress of polycrystalline UN of 548–603 MPa. These findings, including the fitted dislocation mobility function, provide essential input for future plasticity and dislocation dynamics models of nuclear fuels.

36 MATERIALS SCIENCE↗