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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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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Demonstration of Temperature Compensation Techniques for SPNDs Operating in High Temperatures

This report presents the testing results of rhodium-based self-powered neutron detectors (Rh-SPND) irradiated in a furnace dry tube from ambient temperature to 850°C at the Ohio State University Research Reactor. The purpose of the experiment is to demonstrate the technique and application of a temperature compensation technique for the Rh-SPND. This is performed by characterizing the temperature effects observed in past experiments—a displacement current and a stabilized dark current—of the Rh-SPND as a function of temperature under the models of shifting space charges as a product of photoconductivity properties. Low-power irradiation at the OSURR was performed with stabilized temperatures of ambient, 550, 575, 600, 625, 650, 675, and 700°C were first performed to obtain the curve fit parameters that describes the temperature effects. The results provided further insight for the behavior of the SPND at high temperatures in accordance with available insulation conductivity models. Transition points from photoconductivity to ionic conductivity were identified in the range of 550–600°C. Additionally, transition points ionic to electric conductivity were observed in the range of 675–700°C, however, the data was not able to fully capture the transition and did not have enough resolution to provide predictive compensation based only on temperature readings.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Analysis of energetics and economics of sub-ambient hybrid post-combustion carbon dioxide capture

Adsorption of CO 2 from post-combustion flue gas is one of the leading candidates for globally impactful carbon capture systems. In this report, work focused on understanding the opportunities and limitations of sub-ambient CO 2 capture processes utilizing a multistage separation process. A hybrid process design using a combination of pressure-driven separation of CO 2 from flue gas (e.g., adsorption- or membrane-based separation) followed by CO 2 -rich product liquefaction to produce high-purity (>99%) CO 2 at pipeline conditions is considered. The operating pressure of the separation unit is a key cost parameter and also an important process variable that regulates the available heat removal necessary to reach the sub-ambient operating conditions. The economic viability of applying pressure swing adsorption (PSA) processes using fiber sorbent contactors with internal heat management was found to be most influenced by the productivity of the adsorption system, with productivities as high as 0.015 mol CO2 /kg sorb -1 sec -1 being required to reduce costs of capture below $60/ton CO 2 captured. This analysis was carried out using a simplified two-bed process, and thus there is opportunity for further cost reduction with exploration of more complex cycle designs. Three exemplar fiber sorbents (MIL-101(Cr), UiO-66, and zeolite 13X) were considered for application in the sub-ambient process of PSA unit. Among the considered sorbents, zeolite 13X fiber composites were found to perform better at ambient temperatures as compared to sub-ambient. MIL-101(Cr) and UiO-66 fiber composites had improved purity, recovery, and productivity at colder temperatures reducing costs of capture as low as $61/ton CO 2 . Future economic improvement could be achieved by reducing the required operating pressure of the PSA unit and pushing the Pareto frontier closer to the final pipeline requirement via a combination of PSA cycle design and material selection.

42 ENGINEERING↗
DOE OSTI2021

COVID 19 vaccine distribution solution to the last mile challenge: Experimental and simulation studies of ultra-low temperature refrigeration system

Most COVID-19 vaccines require ambient temperature control for transportation and storage. Both Pfizer and Moderna vaccines are based on mRNA and lipid nanoparticles requiring low temperature storage. The Pfizer vaccine requires ultra-low temperature storage (between -80 °C and -60 °C), while the Moderna vaccine requires -30 °C storage. Pfizer has designed a reusable package for transportation and storage that can keep the vaccine at the target temperature for 10 days. However, the last stage of distribution is quite challenging, especially for rural or suburban areas, where local towns, pharmacy chains and hospitals may not have the infrastructure required to store the vaccine. Also, the need for a large amount of ultra-low temperature refrigeration equipment in a short time period creates tremendous pressure on the equipment suppliers. In addition, there is limited data available to address ancillary challenges of the distribution framework for both transportation and storage stages. As such, there is a need for a quick, effective, secure, and safe solution to mitigate the challenges faced by vaccine distribution logistics. The study proposes an effective, secure, and safe ultra-low temperature refrigeration solution to resolve the vaccine distribution last mile challenge. Furthermore, the approach is to utilize commercially available products, such as refrigeration container units, and retrofit them to meet the vaccine storage temperature requirement. Both experimental and simulation studies are conducted to evaluate the technical merits of this solution with the ability to control temperature at -30 °C or -70 °C as part of the last mile supply chain for vaccine candidates.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Phase stability of a eutectic high entropy alloy under extremes of pressures and temperatures

Additively manufactured high-entropy alloys are of interest because of their unique combination of high yield strength and large ductility achieved with far-from-equilibrium crystalline phases and micro/nanostructure morphology. We report on the phase transformation and thermal equation of state of the eutectic high-entropy alloy (EHEA) Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 , produced by laser powder-bed fusion (L-PBF). The EHEA was studied in a large-volume Paris–Edinburgh cell using energy-dispersive x-ray diffraction to a pressure of 5.5 GPa and a temperature of 1723 K. Static compression studies in diamond anvil cells using angle-dispersive x-ray diffraction extended the high-pressure structural data to 317 GPa at ambient temperature. The initial dual-phase nanolamellar face-centered cubic (FCC) and body-centered cubic (BCC) structure of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 transforms into a single FCC phase under high pressure, with the BCC-to-FCC phase transformation completing at 9 ± 2 GPa. The FCC phase remained stable up to the highest pressure of 317 GPa. The measured thermal equation of state for the FCC phase of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 is presented up to 5.5 GPa and 1473 K. We observed melting of the EHEA at 1698 ± 25 K at a pressure of 5.5 GPa, and the recrystallized sample shows an increased fraction of the CsCl-type (B2) phase at ambient conditions following release from the high-pressure high-temperature state. The BCC-to-FCC phase transition completion pressure is correlated with the nanolamellae thickness of the BCC layer in this diffusion-less transformation at ambient temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Melting line and thermal equation of state of fcc-cobalt: A combined experimental and computational approach

The melting line of cobalt has been investigated both experimentally, using synchrotron X-ray diffraction coupled with laser-heated diamond anvil cells, and theoretically, using ab initio simulations. Over the investigated pressure and temperature range – between 30 and 100 GPa and from ambient temperature up to 4000 K – the hexagonal close-packed structure, stable at ambient conditions, is replaced at high temperature by the face-centered cubic structure, observed stable till melting. The melting temperatures obtained by the two methods are in remarkable agreement and the melting line can be well described by a Simon–Glatzel equation of the form T$_m$ = 1768(K)(P(GPa)/35.62+1) 0.64 . Finally, from the obtained results it was possible to determine a thermal equation of state for the cubic face-centered phase of Co.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Design, characterization and shape recovery behavior of 3D/4D printed shape memory polymers (SMPs)

Shape memory polymers (SMPs) represent a paradigm shift in material science, uniquely capable of undergoing reversible shape transformations triggered by external stimuli, positioning them as pivotal in developing next-generation biomedical devices, aerospace components, and adaptive structures. Extensive research has been done on SMPs with a major focus on high-temperature programming methods, which can limit energy efficiency and applicability with temperature-sensitive materials. Additionally, while various SMP blends have demonstrated great potential, limited work has been done on the suitability for 3D printing these materials, particularly under high-strain and ambient temperature programming conditions. In this study, a three-component optimized SMP composition was evaluated by 3D printing via the Material Extrusion (MEX) technique and investigating its ambient temperature-programming behavior at high strains. The SMP formulation studied was a tailored blend of thermoplastic polyurethane (TPU), polycaprolactone (PCL), and an octadecane diol-based copolymer (OBC) that exhibits robust shape memory behavior, high strain tolerance, and efficient force generation. Rigorous thermal, mechanical, and shape recovery analyses, along with optimized printing parameters and consistent shape recovery rates of up to 90%, were achieved under dynamic mechanical analysis (DMA), even under ambient programming conditions. This work demonstrates the SMP composition’s potential for adaptive, self-deployable systems with 4D printing characteristics ideal for bio-inspired structures and artificial muscle fibers.

Sudan, Kavish [University of Louisville, KY]↗
DOE OSTI2025

Deciphering the altered conformational states of bifunctional thaumarchaeal crotonyl-CoA hydratase and 3-hydroxypropionyl-CoA dehydratase from Nitrosopumilus maritimus

Abstract The thaumarchaeal 3-hydroxypropionate/4-hydroxybutyrate (3HP/4HB) cycle represents one of the most efficient mechanisms for CO2 fixation discovered to date. Within this cycle, the enzyme encoded by Nmar_1308 from Nitrosopumilus maritimus SCM1 plays a crucial role due to its dual functionality as both a crotonyl-CoA hydratase (CCAH) and a 3-hydroxypropionyl-CoA dehydratase (3HPD). Although the importance of a bifunctional enzyme for lowering the cost of biosynthesis, the details of structural dynamics are still missing. Here, in addition to our cryogenic temperature structures, we determined the first ambient temperature structures of the Nmar_1308 protein by Serial Femtosecond X-ray Crystallography (SFX). The determined structures capture previously unobserved conformational dynamics of the Nmar_1308 protein, providing invaluable information for future synthetic biology applications.

Destan, Ebru (ORCID:0000000231290827)↗
DOE OSTI2025

Interfacial reconstruction effects in insulating double perovskite Nd2NiMnO6/SrTiO3 and Nd2NiMnO6/NdGaO3 thin films

Ferromagnetic insulating (FMI) double perovskite oxides (DPOs) A2BB′O6 with near-room-temperature Curie temperatures are promising candidates for ambient-temperature spintronics applications. To realize their potential, epitaxial stabilization of DPO films and understanding the effect of multiple broken symmetries across the film/substrate interface are crucial. This study investigates ultrathin films of the FMI Nd2NiMnO6 grown on SrTiO3 (STO) and NdGaO3 (NGO) substrates. By comparing growth on these substrates, we examine the influence of polarity and structural symmetry mismatches, which are absent in the NGO system. The interface exhibits immeasurable resistance in both cases. Using synchrotron x-ray diffraction, we show that films have three octahedral rotational domains because of the structural symmetry mismatch with the STO substrate. Furthermore, our coherent Bragg rod analysis of specular x-ray diffraction reveals a significant modification of the out-of-plane lattice parameter within a few unit cells at the film/substrate interface and the surface. This arises from polarity compensation and surface symmetry breaking, respectively. These structural alterations influence the Mn orbital symmetry, a dependence that we further confirm through x-ray linear dichroism measurements. Since the ferromagnetism in insulating DPOs is mediated by orbital-dependent superexchange interactions [Phys. Rev. Lett. 100, 186402 (2008)0031-900710.1103/PhysRevLett.100.186402], our study provides a framework for understanding the evolution of magnetism in ultrathin geometry.

Bhattacharya, Nandana↗
DOE OSTI2021

SiC and GaN Devices With Cryogenic Cooling

This article presents the cryogenically cooled application for wide bandgap (WBG) semiconductor devices. Characteristics of silicon carbide (SiC) and gallium nitride (GaN) at cryogenic temperatures are illustrated. SiC MOSFETs exhibit increased on-state resistance and slower switching speed at cryogenic temperatures. However, cryogenic cooling provides low ambient temperature environment and thus enables the SiC converter to operate at lower junction temperature to achieve higher efficiency compared to room temperature cooling. A cryogenically cooled MW-level SiC inverter prototype is developed and demonstrated the feasibility of operating high-power SiC converter with cryogenic cooling. GaN HEMTs exhibit more than five times on-state resistance reduction and faster switching speed at cryogenic temperatures which makes GaN HEMTs an excellent candidate for cryogenic power electronics applications. The significantly reduced on-state resistance of GaN devices provides the possibility to operate them at a current level much higher than rated current at cryogenic temperatures. A GaN double pulse test (DPT) circuit is constructed and demonstrated that GaN HEMTs can operate at nearly four times of rated current at cryogenic temperatures. Challenges of utilizing WBG device with cryogenic cooling are discussed and summarized.

42 ENGINEERING↗
DOE OSTI2021

Measurement report: Cloud condensation nuclei activity and its variation with organic oxidation level and volatility observed during an aerosol life cycle intensive operational period (ALC-IOP)

Abstract. Cloud condensation nuclei (CCN) spectrum and the CCN activated fraction of size-resolved aerosols (SR-CCN) were measured at a rural site on Long Island during the Department of Energy (DOE) aerosol life cycle intensive operational period (ALC-IOP) from 15 July to 15 August 2011. During the last week of the ALC-IOP, the dependence of the activated fraction on aerosol volatility was characterized by sampling downstream of a thermodenuder (TD) operated at temperatures up to 100 ∘C. Here we present aerosol properties, including aerosol total number concentration, CCN spectrum, and the CCN hygroscopicity, for air masses of representative origins during the ALC-IOP. The hygroscopicity of organic species in the aerosol is derived from CCN hygroscopicity and chemical composition. The dependence of organic hygroscopicity on the organic oxidation level (e.g., atomic O:C ratio) agrees well with theoretical predictions and results from previous laboratory and field studies. The derived κorg and O:C ratio first increase as TD temperature increases from 20 ∘C (i.e., ambient temperature) to 50 or 75 ∘C and then decrease as TD temperature further increases to 100 ∘C. The initial increases of O:C and κorg with TD temperature below 50 ∘C are likely due to evaporation of more volatile organics with relatively lower O:C and hygroscopicity such as primary organic aerosol. At the high TD temperatures, the decreases of O:C and κorg indicate that evaporated organics were more oxygenated and had lower molecular weights. These trends are different from previous laboratory experiments and field observations, which reported that organic O:C increased monotonically with increasing TD temperature, whereas κorg decreased with the TD temperature. One possible reason is that previous studies were either focused on laboratory-generated secondary organic aerosol (SOA) or based on field observations at locations more dominated by SOA.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Improved Particle Heat Transfer by way of Bimodal Particle Distributions for High Temperature Solar Thermal Energy

High temperature solar thermal facilities are looking to increase operating temperatures through novel heat transfer media, one such being solid particles. These particles operating at high temperatures will require transferring their thermal energy into another working fluid like supercritical carbon dioxide which can be used in advanced power cycles. Achieving high heat transfer between the particles and supercritical carbon dioxide is essential to high efficiency and low-cost operation. Therefore, optimizing the thermal conductivity of these particles is one potential way to ensure high performance. Traditionally, unimodal particle distributions have been employed in high temperature particle solar power plants. However, ambient temperature testing of bimodal particle distributions has revealed a superior thermal conductivity when compared to its unimodal counterpart at the same temperature. This data was obtained by certified, off-the-shelf instruments that can effectively simulate the conditions a particle would be exposed to in a high temperature solar thermal system. Data obtained in this way suggests that the increased thermal conductively imputed by a bimodal particle distribution is significant at working temperatures in solar facilities. Furthermore, the thermal conductivity of these bimodal particle distributions peaks when the best combination of large and small particles is applied. At high temperatures, binary particle distributions are compared to monodispersed distributions of larger particles where heat transfer is more prolific due to the increased surface radiation. Various thermal conductivity, porosity and heat exchanger models are explored in conjunction with data acquired up to 700 C.

Stout, Dallin (ORCID:0009000294586091)↗
DOE OSTI2025

Packaging a 650V/400A GaN Half-bridge Power Module with Ultra-low Parasitics for Electric Vehicle Drive Applications

This paper proposes a compact and efficient half-bridge power module with three 650 V / 150 A GaN dies in parallel. The power module incorporates a main power printed circuit board (PCB), an interface PCB, and a flex PCB to achieve low parasitics in both power loop and gate-side connection, resolving the issue of high parasitics typically encountered with wire bonding in high-current applications. Additionally, the interface PCB decouples the design constraints between the power loop and the gate loops. The proposed design is optimized with a vertical loop configuration to reduce power loop inductance through magnetic flux cancellation. Finite element analysis indicates that the power loop inductance is 0.58 nH at 100 MHz, while the maximum die junction temperature reaches 131 °C under an ambient temperature of 65 °C and a load current of 385 A. The proposed multi-piece PCB structure reduces the inductance of the drive circuit to minimize EMI and to mitigate false triggering. At the same time, it reduces impedance mismatches across different driver circuits, thereby achieving dynamic current sharing in multi-chip parallel configurations. Under simulation conditions of 400 V / 385 A, the current imbalance among chips was limited to 5 A. A 400 V / 385 A double-pulse test was conducted to experimentally validate the performance of the proposed power module.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Vapor Pressures of RDX and HMX Explosives Measured at and Near Room Temperature: 1,3,5-Trinitro-1,3,5-triazinane and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane

Knowing accurate saturated vapor pressures of explosives at ambient conditions is imperative to provide realistic boundaries on available vapor for ultra-trace detection. In quantifying vapor content emanating from low-volatility explosives, we observed discrepancies between the quantity of explosive expected based on literature vapor pressure values and the amount detected near ambient temperatures. Most vapor pressure measurements for low-volatility explosives, such as RDX (1,3,5-trinitro-1,3,5-triazinane) and HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane), have been made at temperatures far exceeding 25 °C and linear extrapolation of these higher temperature trends appears to underestimate vapor pressures near room temperature. Our goal was to measure vapor pressures as a function of temperature closer to ambient conditions. We used saturated RDX and HMX vapor sources at controlled temperatures to produce vapors that were then collected and analyzed via atmospheric flow tube-mass spectrometry (AFT-MS). The parts-per-quadrillion (ppqv) sensitivity of AFT-MS enabled measurement of RDX vapor pressures at temperatures as low as 7 °C and HMX vapor pressures at temperatures as low as 40 °C for the first time. Furthermore, these vapor pressures were corroborated with analysis of vapor generated by nebulizing low concentration solutions of RDX and HMX. We report updated vapor pressure values for both RDX and HMX. Based on our measurements, the vapor pressure of RDX at 25 °C is 3 ± 1 x 10-11 atm (i.e. 30 parts per trillion by volume, pptv), the vapor pressure of HMX is 1.0 ± 0.6 x 10-14 atm (10 ppqv) at 40 °C and, with extrapolation, HMX has a vapor pressure of 1.0 ± 0.6 x 10-15 atm (1.0 ppqv) at 25 °C.

RDX, HMX, explosives, vapor pressure, vapor detect↗
DOE OSTI2023

Trace Gases, Meteorological Parameters, and GPS data for TRACER-MAP

This dataset includes trace gas, meteorological, and GPS measurements made on Mobile Air Quality Laboratory 2 (MAQL2) for the TRACER-MAP sampling campaign. Trace gas measurements include nitric oxide (NO), nitrogen dioxide (NO2), reactive nitrogen compounds (NOy), ozone (O3), sulfur dioxide (SO2), and carbon monoxide (CO). All trace gases are in units of ppbv, excluding CO which is in ppmv. The dataset also includes the photolysis rate of NO2 (jNO2), latitude and longitude, wind speed (WS), wind direction (WD), ambient relative humidity (RH), ambient pressure (press), and ambient temperature (temp). Units for trace gases are in parts per billion (ppbv), latitude and longitude are in decimal degrees (dd), jNO2 is in per second (per sec), pressure is in millibar (mbar), relative humidity is in percent, the temperature is in degrees C, wind direction is in degrees, and wind speed is in meters per second. All data is 5 minutes averaged.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Development of an Extreme Fast Charging Battery

The objective of the project is to research, develop, design, fabricate, and demonstrate extreme fast charging (XFC) Li-ion cells capable of a 10 min charge to deliver 180Wh/kg at the beginning of life (BoL) and sustain >500 XFC cycles with less than 20% capacity loss. The PI developed an asymmetric temperature modulation (ATM) charging strategy that charges a Li-ion cell at an elevated temperature of ~60oC and discharges at the ambient temperature. The elevated charging temperature eliminates Li plating, while the limited exposure time to 60oC effectively controls materials degradation, thereby enabling XFC with remarkable battery life. We developed and demonstrated 209 and 271 Wh/kg cells, both of which exceed the afore-mentioned target of delivering 180Wh/kg at BoL and sustaining 500+ XFC cycles with less than 20% loss.

25 ENERGY STORAGE↗
DOE OSTI2021

Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing

The COVID-19 pandemic has resulted in 198 million reported infections and more than 4 million deaths as of July 2021 (covid19.who.int). Research to identify effective therapies for COVID-19 includes: (1) designing a vaccine as future protection; (2) de novo drug discovery; and (3) identifying existing drugs to repurpose them as effective and immediate treatments. To assist in drug repurposing and design, we determine two apo structures of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease at ambient temperature by serial femtosecond X-ray crystallography. We employ detailed molecular simulations of selected known main protease inhibitors with the structures and compare binding modes and energies. The combined structural and molecular modeling studies not only reveal the dynamics of small molecules targeting the main protease but also provide invaluable opportunities for drug repurposing and structure-based drug design strategies against SARS-CoV-2.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Comparative analysis of thermal management systems in electric vehicles at extreme weather conditions: Case study on Nissan Leaf 2019 Plus, Chevrolet Bolt 2020 and Tesla Model 3 2020

With the surge in electric vehicle (EV) adoption and the need for extended driving ranges, optimizing energy efficiency, particularly through thermal management, is critical, especially in extreme weather. Managing the substantial energy needed for cabin climate control and battery temperature regulation can increase energy demands by over 50 %, severely limiting range. This study conducts a comparative analysis of thermal management systems (TMS) in three popular EV vehicles, 2020 Chevrolet Bolt, 2019 Nissan Leaf Plus, and 2020 Tesla Model 3, evaluating their distinct TMS configurations and performance under varied weather conditions. Using both numerical simulations and experimental data collected on a controlled test bench at Argonne National Laboratory, we assess how TMS architecture and operational modes influence energy consumption and range. A comprehensive TMS model was developed, integrating cabin and battery thermal sub-models in the Autonomie software platform, to simulate temperature fluctuations and range impacts. Cabin climate was modeled using a mono-zonal approach, while battery cell temperature distribution was estimated through a 2D nodal structure. Each vehicle's distinct TMS setup was evaluated: the Chevrolet Bolt and Tesla Model 3 use a dual evaporator vapor compression cycle with a PTC heater for the cabin and a coolant loop for battery thermal management; the Nissan Leaf Plus employs a heat pump with a PTC heater for the cabin and air-cooling for the battery. Tests conducted at ambient temperatures of 35°C, 22°C, -7°C, and -18°C reveal significant differences in energy use and range reduction across both configurations and conditions. At 35°C, the Tesla Model 3, Chevrolet Bolt, and Nissan Leaf Plus have a range reduction of 8%, 9%, and 13%, respectively, due to air conditioning. In winter, heating technology is paramount; at -7°C, the Nissan Leaf's heat pump configuration achieves a lower range reduction (19.3%) compared to the Tesla and Chevrolet Bolt PTC heaters, which reduce range by 28.3% and 31%, respectively. Further, this study provides valuable insights for automotive engineers, EV technology researchers, and thermal management system designers aiming to enhance electric vehicle performance by understanding how different weather conditions and TMS architectures impact energy consumption and driving range.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

P-V-T equation of state of boron carbide

We report the P-V-T equation of state measurements of B 4 C to 50 GPa and approximately 2500 K in laser-heated diamond anvil cells. We obtain an ambient temperature, third-order Birch–Murnaghan fit to the P-V data that yields a bulk modulus K 0 of 221(2) GPa and derivative, (dK/dP) 0 of 3.3(1). These were used in fits with both a Mie–Grüneisen–Debye model and a temperature-dependent, Birch–Murnaghan equation of state that includes thermal pressure estimated by thermal expansion (α) and a temperature-dependent bulk modulus (dK 0 /dT). The ambient pressure thermal expansion coefficient (α 0 + α 1 T), Grüneisen γ(V) = γ 0 (V/V 0 ) q and volume-dependent Debye temperature, were used as input parameters for these fits and found to be sufficient to describe the data in the whole P-T range of this study.

36 MATERIALS SCIENCE↗