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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 OSTI2024

Walking with the Atoms in a Chemical Bond: A Perspective Using Quantum Phase Transition

Phase transitions happen at critical values of the controlling parameters, such as the critical temperature in classical phase transitions, and system critical parameters in the quantum case. However, true criticality happens only at the thermodynamic limit, when the number of particles goes to infinity with constant density. To perform the calculations for the critical parameters, a finite-size scaling approach was developed to extrapolate information from a finite system to the thermodynamic limit. With the advancement in the experimental and theoretical work in the field of ultra-cold systems, particularly trapping and controlling single atomic and molecular systems, one can ask: do finite systems exhibit quantum phase transition? To address this question, finite-size scaling for finite systems was developed to calculate the quantum critical parameters. The recent observation of a quantum phase transition in a single trapped 171 Yb + ion indicates the possibility of quantum phase transitions in finite systems. This perspective focuses on examining chemical processes at ultra-cold temperatures, as quantum phase transitions—particularly the formation and dissociation of chemical bonds—are the basic processes for understanding the whole of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Comparing two tetraalkylammonium ionic liquids. II. Phase transitions

Phase transitions of the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1114}][NTf{sub 2}], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1444}][NTf{sub 2}], were investigated by differential scanning calorimetry (DSC), X-ray diffraction (XRD) measurements, and Raman spectroscopy. XRD and Raman spectra were obtained as a function of temperature at atmospheric pressure, and also under high pressure at room temperature using a diamond anvil cell (DAC). [N{sub 1444}][NTf{sub 2}] experiences glass transition at low temperature, whereas [N{sub 1114}][NTf{sub 2}] crystallizes or not depending on the cooling rate. Both the ionic liquids exhibit glass transition under high pressure. XRD and low-frequency Raman spectra provide a consistent physical picture of structural ordering-disordering accompanying the thermal events of crystallization, glass transition, cold crystallization, pre-melting, and melting. Raman spectra in the high-frequency range of some specific cation and anion normal modes reveal conformational changes of the molecular structures along phase transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Theoretical study of the thermodynamic properties, phase transition wave, and phase transition velocity for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

We develop a phonon-electron free energy model to study the thermodynamic properties and phase transitions of δ-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. The bulk modulus, thermal expansion coefficient, specific heat, Hugoniot curve, and phase transition curve are calculated in wide temperature and pressure ranges. The results are in agreement with the available experiments at zero pressure, and are reasonable predictions at high pressure for the lack of experiment. Two kinds of phase transition waves are investigated. We find the velocity of shock-induced phase transition wave is between 3400 m/s and 4700 m/s, and the velocity of self-sustaining phase transition wave is between 1300 m/s and 1900 m/s.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model

A two-component plasma model, which we called a “shelf Coulomb” model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The “shelf Coulomb” model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ε parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ε and γ = βe{sup 2}n{sup 1/3} (where β = 1/k{sub B}T, n is the particle's density, k{sub B} is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ε and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ε{sub crit}≈13(T{sub crit}{sup *}≈0.076),γ{sub crit}≈1.8(v{sub crit}{sup *}≈0.17),P{sub crit}{sup *}≈0.39, where specific volume v* = 1/γ{sup 3} and reduced temperature T{sup *} = ε{sup −1}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Structural phase transitions in SrTiO 3 nanoparticles

We present that pressure dependent structural measurements on monodispersed nanoscale SrTiO 3 samples with average diameters of 10 to ~80 nm were conducted to enhance the understanding of the structural phase diagram of nanoscale SrTiO 3 . A robust pressure independent polar structure was found in the 10 nm sample for pressures up to 13 GPa, while a size dependent cubic to tetragonal transition occurs (at P = P c ) for larger particle sizes. In conclusion, the results suggest that the growth of ~10 nm STO particles on substrates with significant lattice mismatch may maintain a polar state for a large range of strain values, possibly enabling device use.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Mechanical behaviors and phase transition of Ho{sub 2}O{sub 3} nanocrystals under high pressure

Mechanical properties and phase transition often show quite large crystal size dependent behavior, especially at nanoscale under high pressure. Here, we have investigated Ho{sub 2}O{sub 3} nanocrystals with in-situ x-ray diffraction and Raman spectroscopy under high pressure up to 33.5 GPa. When compared to the structural transition routine cubic -> monoclinic -> hexagonal phase in bulk Ho{sub 2}O{sub 3} under high pressure, the nano-sized Ho{sub 2}O{sub 3} shows a much higher onset transition pressure from cubic to monoclinic structure and followed by a pressure-induced-amorphization under compression. The detailed analysis on the Q (Q = 2π/d) dependent bulk moduli reveals the nanosized Ho{sub 2}O{sub 3} particles consist of a clear higher compressible shell and a less compressible core. Insight into these phenomena shed lights on micro-mechanism studies of the mechanical behavior and phase evolution for nanomaterials under high pressure, in general.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Thermal expansion and phase transitions of α-AlF{sub 3}

ReO{sub 3}-type materials are of interest for their potential low or negative thermal expansion. Many metal trifluorides MF{sub 3} adopt the cubic form of this structure at elevated temperatures, which rhombohedrally distorts upon cooling. The rhombohedral form displays strong positive volume thermal expansion, but cubic MF{sub 3} display much lower and sometimes negative thermal expansion. The expansion behavior of α-AlF{sub 3} was characterized via synchrotron powder diffraction between 323 and 1177 K. α-AlF{sub 3} is rhombohedral at ambient conditions and displays strongly anisotropic thermal expansion. The volume coefficient of thermal expansion (CTE), α{sub V}, at 500 K is ∼86 ppm K{sup −1}, but the linear CTE along the c-axis, α{sub c}, is close to zero. α-AlF{sub 3} becomes cubic on heating to ∼713 K and continues to show positive thermal expansion above the phase transition (α{sub V}(900 K) ∼25 ppm K{sup −1}). - Graphical abstract: α-AlF{sub 3} has a rhombohedrally distorted ReO{sub 3}-type structure at ambient conditions and displays strongly positive volume thermal expansion that is highly anisotropic; the material becomes cubic on heating above ∼713 K and continues to show positive thermal expansion. - Highlights: • ReO{sub 3}-type α-AlF{sub 3} displays strongly anisotropic thermal expansion below 713 K. • α-AlF{sub 3} is cubic above 713 K and maintains positive (isotropic) thermal expansion. • The volume CTE changes from ∼86 to ∼25 ppm K{sup −1} on heating from 500 to 900 K. • The PTE of cubic α-AlF{sub 3} may be due to the presence of local octahedral tilts.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Pressure-dependence of the phase transitions and thermal expansion in zirconium and hafnium pyrovanadate

Low or negative thermal expansion (NTE) has been previously observed in members of the ZrP{sub 2}O{sub 7} family at temperatures higher than their order-disorder phase transitions. The thermoelastic properties and phase behavior of the low temperature superstructure and high temperature negative thermal expansion phases of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} were explored via in situ variable temperature/pressure powder x-ray diffraction measurements. The phase transition temperatures of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} exhibited a very strong dependence on pressure (∼700 K GPa), with moderate compression suppressing the formation of their NTE phases below 513 K. Compression also reduced the magnitude of the coefficients of thermal expansion in both the positive and negative thermal expansion phases. Additionally, the high temperature NTE phase of ZrV{sub 2}O{sub 7} was found to be twice as stiff as the low temperature positive thermal expansion superstructure (24 and 12 GPa respectively). - Graphical abstract: The temperature at which ZrV{sub 2}O{sub 7} transforms to a phase displaying negative thermal expansion is strongly pressure dependent. The high temperature form of ZrV{sub 2}O{sub 7} is elastically stiffer than the low temperature form. - Highlights: • The order-disorder phase transition temperatures in ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} are strongly pressure dependent (∼700 K.GPa). • The high temperature (disordered) phase of ZrV{sub 2}O{sub 7} is much stiffer than the ambient temperature (ordered) phase. • Compression reduces the magnitude of the negative thermal expansion in the high temperature phase of ZrV{sub 2}O{sub 7}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Pressure-induced phase transition and electrical properties of thermoelectric Al-doped Mg{sub 2}Si

A recent study has shown the thermoelectric performance of Al-doped Mg{sub 2}Si materials can be significantly enhanced at moderate pressure. To understand the cause of this phenomenon, we have performed in situ angle dispersive X-ray diffraction and infrared reflectivity measurements up to 17 GPa at room temperature. Contrary to previous experiment, using helium as a pressure transmission medium, no structural transformation was observed in pure Mg{sub 2}Si. In contrast, a phase transition from cubic anti-fluorite (Fm-3m) to orthorhombic anti-cotunnite (Pnma) was observed in the Al-doped sample at 10 GPa. Infrared reflectivity measurements show the electrical conductivity increases with pressure and is further enhanced after the phase transition. The electron density of states at the Fermi level computed form density functional calculations predict a maximum thermoelectric power factor at 1.9 GPa, which is in good agreement with the experimental observation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The electroweak phase transition in the Inert Doublet Model

We study the strength of a first-order electroweak phase transition in the Inert Doublet Model (IDM), where particle dark matter (DM) is comprised of the lightest neutral inert Higgs boson. We improve over previous studies in the description and treatment of the finite-temperature effective potential and of the electroweak phase transition. We focus on a set of benchmark models inspired by the key mechanisms in the IDM leading to a viable dark matter particle candidate, and illustrate how to enhance the strength of the electroweak phase transition by adjusting the masses of the yet undiscovered IDM Higgs states. We argue that across a variety of DM masses, obtaining a strong enough first-order phase transition is a generic possibility in the IDM. We find that due to direct dark matter searches and collider constraints, a sufficiently strong transition and a thermal relic density matching the universal DM abundance is possible only in the Higgs funnel regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Shape Dependence of Pressure-Induced Phase Transition in CdS Semiconductor Nanocrystals

Understanding structural stability and phase transformation of nanoparticles under high pressure is of great scientific interest, as it is one of the crucial factors for design, synthesis, and application of materials. Even though high-pressure research on nanomaterials has been widely conducted, their shape-dependent phase transition behavior still remains unclear. Examples of phase transitions of CdS nanoparticles are very limited, despite the fact that it is one of the most studied wide band gap semiconductors. Here we have employed in-situ synchrotron wide-angle X-ray scattering (WAXS) and transmission electron microscopy (TEM) to investigate the high-pressure behaviors of CdS nanoparticles as a function of particle shapes. We observed that CdS nanoparticles transform from wurtzite to rocksalt phase at elevated pressure in comparison to their bulk counterpart. Phase transitions also vary with particle shape—rod-shaped particles show a partially reversible phase transition and the onset of the structural phase transition pressure decreases with decreasing surface-to-volume ratios, while spherical particles undergo irreversible phase transition with relatively low phase transition pressure. Additionally, TEM images of spherical particles exhibited sintering-induced morphology change after high-pressure compression. Calculations of the bulk modulus reveals that spheres are more compressible than rods in the wurtzite phase. These results indicate that the shape of the particle plays an important role in determining their high-pressure properties. Our study provides important insights into understanding of the phase-structure-property relationship, guiding future design and synthesis of nanoparticles for promising applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Performance of the rigorous renormalization group for first-order phase transitions and topological phases

Expanding and improving the repertoire of numerical methods for studying quantum lattice models is an ongoing focus in many-body physics. While the density matrix renormalization group (DMRG) has been established as a practically useful algorithm for finding the ground state in one-dimensional systems, a provably efficient and accurate algorithm remained elusive until the introduction of the rigorous renormalization group (RRG) by Landau [Nat. Phys. 11, 566 (2015)1745-247310.1038/nphys3345]. In this paper, we study the accuracy and performance of a numerical implementation of RRG at first-order phase transitions and in symmetry-protected topological phases. Our study is motivated by the question of when RRG might provide a useful complement to the more established DMRG technique. In particular, despite its general utility, DMRG can give unreliable results near first-order phase transitions and in topological phases, since its local update procedure can fail to adequately explore (near-)degenerate manifolds. Furthermore, the rigorous theoretical underpinnings of RRG, meanwhile, suggest that it should not suffer from the same difficulties. We show this optimism is justified, and that RRG indeed determines well-ordered, accurate energies even when DMRG does not. Moreover, our performance analysis indicates that in certain circumstances seeding DMRG with states determined by coarse runs of RRG may provide an advantage over simply performing DMRG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗