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At least 829 records · Page 46

Investigating the compressive strength and strain localization of nanotwinned nickel alloys

Sputter deposited nickel-molybdenum-tungsten (Ni-Mo-W) thin films possess a beneficial suite of properties that stem from the extremely fine growth twins that form during the deposition process. Previously these materi- als were only characterized in tension, however, in this study in situ micropillar compression and post-mortem microstructural analysis of nanotwinned Ni 84 Mo 11 W 5 micropillars were employed to measure the compressive response and elucidate the attendant deformation mechanisms. The pillars exhibit Hookean behavior to com- pressive strengths of 3-3.5 GPa and the onset of non-linear plastic flow was manifest by discrete strain bursts and highly localized shear bands. Plastic deformation was concentrated at the top of the pillar, while the bulk of the micropillar was nominally unaffected. Post-mortem investigations indicate that at sufficiently high stresses shear banding is triggered, resulting in intense and highly localized plastic deformation that led to the formation of twin-free nanocrystalline grains within highly deformed shear bands. By contrast, the regions adjacent to the shear bands were unaffected. The absence of detwinning and dislocation glide mechanisms was unexpected and in direct contrast to what has been observed in nanotwinned Cu-Al. Post-mortem observations of the Ni-Mo-W micropillars suggest that the ultrafine twins create a unique form of dislocation starvation and source-limited plasticity. The ultrahigh compressive strength is governed by the triggering of shear bands rather than the activa- tion of dislocation glide. Finally, the specialized nature of plasticity in nanotwinned Ni-Mo-W is clear, even though the precise trigger for shear band formation in nanotwinned Ni-Mo-W remains to be identified.

36 MATERIALS SCIENCE↗

Utilizing computer vision and artificial intelligence algorithms to predict and design the mechanical compression response of direct ink write 3D printed foam replacement structures

Additive Manufacturing (AM) of porous polymeric materials, such as foams, recently became a topic of intensive research due their unique combination of low density, impressive mechanical properties, and stress dissipation capabilities. Conventional methods for fabricating foams rely on complex and stochastic processes, making it challenging to achieve precise architectural control of structured porosity. In contrast, AM provides access to a wide range of printable materials, where precise spatial control over structured porosity can be modulated during the fabrication process enabling the production of foam replacement structures (FRS). Current approaches for designing FRS are based on intuitive understanding of their properties or an extensive number of finite element method (FEM) simulations. These approaches, however, are computationally expensive and time consuming. As such, in this work, we present a novel methodology for determining the mechanical compression response of direct ink write (DIW) 3D printed FRS using a simple cross-sectional image. By obtaining measurement data for a relatively small number of samples, an artificial neural network (ANN) was trained, and a computer vision algorithm was used to make inferences about foam compression characteristics from a single cross-sectional image. Finally, a genetic algorithm (GA) was used to solve the inverse design problem, generating the AM printing parameters that an engineer should use to achieve a desired compression response from a DIW printed FRS. The methods developed herein present an avenue for entirely autonomous design and analysis of additively manufactured structures using artificial intelligence.

36 MATERIALS SCIENCE↗

A New Computational Method for Membrane Compressibility: Bilayer Mechanical Thickness Revisited

Because lipid bilayers can bend and stretch in ways similar to thin elastic sheets, physical models of bilayer deformation have utilized mechanical constants such as the moduli for bending rigidity (κ C ) and area compressibility (K A ). However, the use of these models to quantify the energetics of membrane deformation associated with protein-membrane interactions, and the membrane response to stress is often hampered by the shortage of experimental data suitable for the estimation of the mechanical constants of various lipid mixtures. Although computational tools such as molecular dynamics simulations can provide alternative means to estimate K A values, current approaches suffer significant technical limitations. Here, in this study, we present a novel, to our knowledge, computational framework that allows for a direct estimation of K A values for individual bilayer leaflets. The theory is based on the concept of elasticity and derives K A from real-space analysis of local thickness fluctuations sampled in molecular dynamics simulations. We explore and validate the model on a large set of single and multicomponent bilayers of different lipid compositions and sizes, simulated at different temperatures. The calculated bilayer compressibility moduli agree with values estimated previously from experiments and those obtained from a standard computational method based on a series of constrained tension simulations. We further validate our framework in a comparison with an existing polymer brush model and confirm the polymer brush model’s predicted linear relationship with proportionality coefficient of 24, using elastic parameters calculated from the simulation trajectories. The robustness of the results that emerge from the method allows us to revisit the origins of the bilayer mechanical (compressible) thickness and in particular its dependence on acyl-chain unsaturation and the presence of cholesterol.

59 BASIC BIOLOGICAL SCIENCES↗

Reducing Disk Storage of Full-3D Seismic Waveform Tomography (F3DT) Through Lossy Online Compression

Full-3D seismic waveform tomography (F3DT) is the latest seismic tomography technique that can assimilate broadband, multi-component seismic waveform observations into high-resolution 3D subsurface seismic structure models. The main drawback in the current F3DT implementation, in particular the scattering-integral implementation (F3DT-SI), is the high disk storage cost and the associated I/O overhead of archiving the 4D space-time wavefields of the receiver- or source-side strain tensors. The strain tensor fields are needed for computing the data sensitivity kernels, which are used for constructing the Jacobian matrix in the Gauss-Newton optimization algorithm. In this study, we have successfully integrated a lossy compression algorithm into our F3DT SI workflow to significantly reduce the disk space for storing the strain tensor fields. The compressor supports a user-specified tolerance for bounding the error, and can be integrated into our finite-difference wave-propagation simulation code used for computing the strain fields. The decompressor can be integrated into the kernel calculation code that reads the strain fields from the disk and compute the data sensitivity kernels. During the wave-propagation simulations, we compress the strain fields before writing them to the disk. To compute the data sensitivity kernels, we read the compressed strain fields from the disk and decompress them before using them in kernel calculations. Experiments using a realistic dataset in our California statewide F3DT project have shown that we can reduce the strain-field disk storage by at least an order of magnitude with acceptable loss, and also improve the overall I/O performance of the entire F3DT-SI workflow significantly. The integration of the lossy online compressor may potentially open up the possibilities of the wide adoption of F3DT-SI in routine seismic tomography practices in the near future.

97 MATHEMATICS AND COMPUTING↗

Autoignition of trans -decalin, a diesel surrogate compound: Rapid compression machine experiments and chemical kinetic modeling

Decahydronaphthalene (decalin), with both cis and trans isomers, is a bicyclic alkane that is found in aviation fuels, diesel fuels, and alternative fuels from tar sands and oil shales. Between the two decalin isomers, trans-decalin has a lower cetane number, is energetically more stable, and has a lower boiling point. Moreover, trans-decalin has often been chosen as a surrogate component to represent two-ring naphthenes in transportation fuels. Recognizing the importance of understanding the chemical kinetics of trans-decalin in the development of surrogate models, an experimental and modeling study has been conducted. Experimentally, the autoignition characteristics of trans-decalin were investigated using a rapid compression machine (RCM) by using trans-decalin/O2/N2 mixtures at compressed pressures of PC=10–25 bar, low-to-intermediate compressed temperatures of TC=620–895 K, and varying equivalence ratios of Φ=0.5, 1.0, and 2.0. These new experimental data demonstrate the effects of pressure, fuel loading, and oxygen concentration on autoignition of trans-decalin. The current RCM data of trans-decalin at lower temperatures were also found to complement well with the literature shock tube data of decalin (mixture of cis+trans) at higher temperatures. Furthermore, a chemical kinetic model for the oxidation of trans-decalin has been developed with new reaction rates and pathways, including, for the first time, a fully-detailed representation of low-temperature chemical kinetics for transdecalin. This model shows good agreement with the overall ignition delay results of the current RCM experiments and the literature shock tube studies. Chemical kinetic analyses of the developed model were further conducted to help identify the fuel decomposition pathways and the reactions controlling the autoignition at varying conditions.

10 SYNTHETIC FUELS↗

Capture of novel sp 3 hybridized Z-BN by compressing boron nitride nanotubes with small diameter

Experimental synthesis of new sp 3 hybridized carbon/boron nitride structures remains challenging despite that numerous sp 3 structures have been proposed in theory. Here, we showed that compressed multi-walled boron nitride nanotubes (MWBNNTs) and boron nitride peapods (C 60 @BNNTs) with small diameters could transform into a new sp 3 hybridized boron nitride allotrope (Z-BN). This strategy is considered from the topological transition point of view in boron nitride nanotubes upon compression. Due to the increased curvature in compressed small-diameter MWBNNTs, the uncommon 4- and 8-membered rings in Z-BN could be more favorably formed. And the irreversible tube collapse is proved to be a critical factor for the capture of the formed Z-BN, because of the competition between the resilience of tube before collapse and the stress limitation for the lattice stabilization of Z-BN upon decompression. In this case, Z-BN starts to form above 19.0 GPa, which is fully reversible below 45 GPa and finally becomes quenchable at 93.5 GPa. Consequently, this collapse-induced capture of the high-pressure phase could also be extended to other tubular materials for quenching novel sp 3 structures.

36 MATERIALS SCIENCE↗

Thermodynamic performance and cost optimization of a novel hybrid thermal-compressed air energy storage system design

Compressed Air Energy Storage (CAES) can potentially allow renewable energy sources to meet electricity demands as reliably as coal-fired power plants. However, conventional CAES systems rely on the combustion of natural gas, require large storage volumes, and operate at high pressures, which possess inherent problems such as high costs, strict geological locations, and the production of greenhouse gas emissions. A novel and patented hybrid thermal-compressed air energy storage (HT-CAES) design is presented which allows a portion of the available energy, from the grid or renewable sources, to operate a compressor and the remainder to be converted and stored in the form of heat, through joule heating in a sensible thermal storage medium. The HT-CAES design incudes a turbocharger unit that provides supplementary mass flow rate alongside the air storage. The hybrid design and the addition of a turbocharger have the beneficial effect of mitigating the shortcomings of conventional CAES systems and its derivatives by eliminating combustion emissions and reducing storage volumes, operating pressures, and costs. Storage efficiency and cost are the two key factors, which upon integration with renewable energies would allow the sources to operate as independent forms of sustainable energy. The potential of the HT-CAES design is illustrated through a thermodynamic optimization study, which outlines key variables that have a major impact on the performance and economics of the storage system. The optimization analysis quantifies the required distribution of energy between thermal and compressed air energy storage, for maximum efficiency, and for minimum cost. This study provides a roundtrip energy and exergy efficiency map of the storage system and illustrates a trade off that exists between its capital cost and performance.

25 ENERGY STORAGE↗

Combustion dynamics of crude and upgraded Thermal DeOxygenation oils in a compression ignition engine

Thermal DeOxygenation (TDO) is a robust thermochemical conversion scheme to produce hydrocarbons from biomass feedstock. The process targets the carbohydrate fraction of biomass to yield a broad mixture of primarily aromatic hydrocarbons within a boiling point range of 348–798 K with low oxygen content (<4 wt%). The resulting materials are amenable to traditional hydrotreating and distillation processes with approximately 70% by mass in the distillate fuel range. The simple conversion scheme combined with commercially viable upgrading routes makes TDO oils a feasible alternative fuel for transportation applications. Here this paper is the first systematic treatment of fit-for-purpose testing of TDO oils in a compression ignition engine. Blends of partially upgraded TDO oils (e.g. whole oil, distilled oil, hydrotreated oil and hydrotreated-distilled oil) are prepared with certified ultra-low sulfur diesel at 5%, 10%, 15% and 20% by volume. The resulting fuels are analyzed for fuel characteristics and combustion dynamics in an instrumented single-cylinder compression ignition engine. All fuel blends at 10% blend level by volume exhibited adequate engine performance. Hydrotreating of the oils is a necessary step to meet cetane number and EPA soot emissions requirements at 20% blend volume. Combined distillation and hydrotreatment meet or exceed all fuel specification and engine performance benchmarks. Partially upgraded TDO oils are suitable fuel options for compression ignition applications.

42 ENGINEERING↗

An analysis of alcohol compression ignition strategies on different engine platforms

Strategies that enable ignition of the low cetane alcohol fuels (methanol and ethanol) include intake heating (direct or via hot residual trapping), increased compression ratio (CR), multi-injection strategies, ignition enhancers, and active prechambers. The literature consistently shows alcohol compression ignition (CI) is more efficient than diesel at high loads irrespective of ignition strategy but shows contradictory results at low loads. To understand this, this work combines data from four different engine platforms ranging from a displaced volume of 0.4 to 2.1 L/cyl. using different alcohol CI ignition strategies. Using modeling to support experimental analysis, alcohol-specific efficiency penalties are highlighted to inform alcohol combustion system development. The alcohols’ lower energy density means more fuel must be injected near top dead center to achieve a given load, increasing the relative penalty of sensible/latent heating. Pilot injections help reduce this penalty. Intake heating incurs both a heat transfer penalty and a thermodynamic penalty due to a reduced ratio of specific heats during compression. A strategy that combines elevated CR, large pilot injections, and ignition enhancers can avoid this penalty. Alternatively, a prechamber strategy can achieve this without changing the CR, nor needing ignition enhancers in the fuel. At low loads, diesel burns in a partially premixed mode characterized by high burn rates and low heat losses, reducing alcohol-specific combustion benefits. Alcohol CI on the light-duty platform showed abnormally high heat transfer over diesel compared to other platforms, favoring a more premixed/partially premixed strategy despite a combustion efficiency tradeoff.

33 ADVANCED PROPULSION SYSTEMS↗

Numerical simulation of compressible fluid-dynamics in the chamber of inertial fusion energy systems

Here, this paper aims to establish new and innovative modeling capabilities for analyzing chambers in Inertial Fusion Energy (IFE) systems. IFE is emerging as a promising method to achieve fusion power production, but several challenges must be overcome to develop an IFE pilot plant or deploy commercial IFE systems. These challenges are both theoretical and technical, encompassing a deeper understanding of the underlying physical phenomena and the development of new technologies and materials. One of the needs is to develop mathematical models to describe IFE systems and numerical tools to simulate them. This paper contributes to this endeavor by presenting a new OpenFOAM solver for IFE systems, focusing on gas dynamics in their chambers. The analysis and development of chamber designs will play a significant role in the transition from single-shot experiments to high-repetition rates, as there is a need to protect the chamber walls from the intense radiation fields produced by fusion reactions. A promising design option, normally referred to as thick wall chamber design, consists in using lithium or molten salt jet arrays within the chamber. A critical phenomenon is the venting of high-pressure gases from the center to the external part of the chamber, passing through the blanket array. This process involves the propagation and attenuation of strong pressure waves, requiring suitable modeling approaches for compressible fluid-dynamics. The solver proposed in this work implements a multi-material hydrodynamics model tailored to accurately describe the non-linear propagation of pressure waves while avoiding numerical oscillation issues typical of high-velocity compressible simulation. This solver is verified against numerical test cases, validated against experimental data, and applied to the analysis of the High-Yield Lithium-Injection Fusion-Energy (HYLIFE-I) concept. The relevance of this paper is threefold. Firstly, it contributes to developing and testing modeling approaches for compressible fluid-dynamics phenomena, with specific focus on the new and unexplored topic of IFE thick-liquid-wall blanket modeling. Secondly, it marks one of the first applications of the OpenFOAM library in the research field of IFE systems. Finally, the investigated problem is of practical interest for IFE developers, as it provides useful indications about relevant phenomena in pressure wave propagation in the chamber of these systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A new limiting procedure for discontinuous Galerkin methods applied to compressible multiphase flows with shocks and interfaces

Although the Discontinuous Galerkin (dg) method has seen widespread use for compressible flow problems in a single fluid with constant material properties, it has yet to be implemented in a consistent fashion for compressible multiphase flows with shocks and interfaces. Specifically, it is challenging to design a scheme that meets the following requirements: conservation, high-order accuracy in smooth regions and non-oscillatory behavior at discontinuities (in particular, material interfaces). Following the interface-capturing approach of Abgrall [1], we model flows of multiple fluid components or phases using a single equation of state with variable material properties; discontinuities in these properties correspond to interfaces. Here, to represent compressible phenomena in solids, liquids, and gases, we present our analysis for equations of state belonging to the Mie–Grüneisen family. Within the dg framework, we propose a conservative, high-order accurate, and non-oscillatory limiting procedure, verified with simple multifluid and multiphase problems. We show analytically that two key elements are required to prevent spurious pressure oscillations at interfaces and maintain conservation: (i) the transport equation(s) describing the material properties must be solved in a non-conservative weak form, and (ii) the suitable variables must be limited (density, momentum, pressure, and appropriate properties entering the equation of state), coupled with a consistent reconstruction of the energy. Further, we introduce a physics-based discontinuity sensor to apply limiting in a solution-adaptive fashion. We verify this approach with one- and two-dimensional problems with shocks and interfaces, including high pressure and density ratios, for fluids obeying different equations of state to illustrate the robustness and versatility of the method. Lastly, the algorithm is implemented on parallel graphics processing units (gpu) to achieve high speedup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Characterization of nanocrystallised multilayered metallic materials produced by the SMAT followed by constrained compression

Highlights: • Nanocrystallised multilayered metallic material was produced by novel technique. • Bonding between nanocrystallised plates was achieved by constrained compression. • The metal-metal bonding occurred between fragmented oxide layers. • A high degree of structural inhomogeneity was observed near bonded regions. - Abstract: Nanocrystallised multilayered metallic material was obtained via duplex technique combining the surface mechanical attrition treatment (SMAT) with a novel constrained compression (CC) process. At the initial stage the 1 mm thick sheets of 316L austenitic stainless steel were processed by the SMAT in order to form a nanocrystalline structure. At the final stage disc-shaped plates excised from SMATed sheets, were assembled in a package and compressed in order to produce metallurgical bonding between individual plates. The characterization of such a multilayered structure was studied both experimentally and numerically. The microscopic examination revealed that the bonding occurred in the central portions of the package where the oxide scale covering each plate was fragmented by high shear strains. The numerical analysis confirmed that the strains at the interior interfaces are significantly higher than at the external ones. A high degree of structural inhomogeneity was observed via TEM studies in the regions where the successful bonding was achieved. Regions characterised by fine band structure with the presence of α′-martensite phase as well as coarse cellular structure within a single γ-austenite phase were identified.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Effect of grain-boundary θ-Al 2 Cu precipitates on tensile and compressive creep properties of cast Al–Cu–Mn–Zr alloys

Tensile and compressive creep tests were performed at 300 °C on high-temperature Al–Cu–Mn–Zr (ACMZ) alloys with 6 wt% Cu (6Cu) and 9 wt% Cu (9Cu) to evaluate the effect on creep properties of micron-size θ-Al 2 Cu intergranular precipitates. For compressive creep, the increased volume fraction of θ-precipitates at grain boundaries (from ~0.7% in 6Cu to ~ 6% in 9Cu) does not affect deformation rates across the investigated stress range of 15–110 MPa, consistent with creep being controlled by submicron θ'-Al 2 Cu precipitates within grains, whose size and fractions are the same in both alloys. In contrast, for tensile creep, 9Cu creeps faster than 6Cu at stresses above 20 MPa, and this difference increases with the stress level. Additionally, this discrepancy between tensile and compressive creep behavior is explained by cavitation during tensile creep, which is favored by higher volume fraction and larger size of intergranular θ precipitates in 9Cu. Conversely, larger precipitates impede cavity linkage resulting in improved creep ductility of 9Cu as compared to 6Cu at 300 °C.

36 MATERIALS SCIENCE↗

Phase transformation in boron under shock compression

Using first-principles molecular dynamics, we calculated the equation of state and shock Hugoniot of various boron phases. Here, we find a large mismatch between Hugoniots based on existing knowledge of the equilibrium phase diagram and those measured by shock experiments, which could be reconciled if the α-B 12 /β phases are significantly over-pressurized in boron under shock compression. Our results also indicate that there exist an anomaly and negative Clapeyron slope along the melting curve of boron at 100 GPa and 1500–3000 K. These results enable an in-depth understanding of matter under shock compression, in particular the significance of compression-rate dependence of phase transitions and kinetic effects in experimental measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Faxén form of time-domain force on a sphere in unsteady spatially varying viscous compressible flows

An explicit expression for the time-dependent force on a stationary, finite-sized spherical particle located in an unsteady inhomogeneous ambient flow is presented. The force expression accounts for both viscous and compressible effects. Towards this end, a time-harmonic plane travelling wave of a given frequency propagating in a viscous compressible flow over a sphere is considered. Linearized compressible Navier–Stokes equations are solved to obtain an analytical expression for the force exerted on the particle in the frequency domain. The force obtained in the Laplace space due to a travelling wave of a given frequency and wavenumber is then generalized to any arbitrary incoming flow. This is achieved by relating the radial and tangential velocity components in the Laplace space to the surface-averaged radial velocity and volume-averaged velocity vectors respectively in the time space. Moreover an expression relating the surface-averaged radial velocity and volume-averaged velocity vector has been provided. The total force is written as a summation of the undisturbed and disturbed force (quasi-steady, inviscid-unsteady and viscous-unsteady) contributions. The force contributions thus obtained are expressed as comprising of two parts – that arising due to spatial variation in the ambient flow and the other arising due to temporal variation. The current formulation is applicable to inhomogeneous ambient flows, however in the limit of negligible Reynolds and Mach numbers. The results are applicable even for particles of sizes larger than the acoustic wavelength. The accuracy of the explicit time-domain force expression is first tested by computing the force on an 80 mm diameter particle due to a weak planar expansion fan. Extension of this formulation when nonlinear effects become important is also proposed and tested by considering strong expansion fans. The results thus obtained are compared against corresponding axisymmetric numerical simulations.

Mechanics↗

Next Steps for Compressively Sensed Video in Transmission Electron Microscopy

Here, compressive sensing (CS) is a fast-emerging approach for improving data throughput by taking advantage of the inherent compressibility of real world data—the same kind of compressibility that allows millions of users to stream full-screen video without breaking the internet. Transmission electron microscope (TEM) users regularly collect multi-GB data sets and then use aggressive data reduction strategies to draw out the tiny residual of Shannon entropy that answers the question they wanted to ask. Much of the raw-byte-count information in an acquisition is random, redundant, or irrelevant, yet its collection still represents substantial cost in terms of instrumentation bandwidth and sample damage.

47 OTHER INSTRUMENTATION↗

Squeezing of Ion Populations and Peaks in Traveling Wave Ion Mobility Separations and Structures for Lossless Ion Manipulations using Compression Ratio Ion Mobility Programming

In this work, we report an approach for spatial and temporal gas phase ion population manipulation, and demonstrate its application for the collapse of the ion distributions in ion mobility (IM) separations into tighter packets providing higher sensitivity measurements in conjunction with mass spectrometry (MS). We do this for ions moving from a conventionally traveling wave (TW)-driven region to a region where the TW is intermittently halted or ‘stuttered’. This approach causes the ion packets spanning a number of TW-created traveling traps (TT) to be redistributed into fewer TT, resulting in spatial compression. The degree of spatial compression is controllable and determined by the ratio of stationary time of the TW in the second region to its moving time. This compression ratio ion mobility programming (CRIMP) approach has been implemented using Structures for Lossless Ion Manipulations (SLIM) in conjunction with MS. CRIMP with the SLIM-MS platform is shown to provide increased peak intensities, reduced peak widths, and improved S/N ratios with MS detection. CRIMP also provides a foundation for extremely long path length and multi-pass IM separations in SLIM providing greatly enhanced IM resolution by reducing the detrimental effects of diffusional peak broadening due to increasing peak widths.

Environmental Molecular Sciences Laboratory↗

RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations

Prediction of the density and lattice compression properties of the α and γ phases of the hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) crystal and of the low-pressure α → γ phase transition upon pressure increase are general tests used to assess the accuracy of density-functional-theory- (DFT-) based computational methods and to identify the essential parameters that govern the behavior of this high-energy-density material under extreme conditions. The majority of previous DFT studies have analyzed such issues under static optimization conditions by neglecting the corresponding temperature effects. In this paper, we extend previous investigations and analyze the performance of dispersion-corrected density functional theory to predict the compression of RDX in the pressure range of 0–9 GPa and the corresponding α → γ phase transition under realistic temperature and pressure conditions. We demonstrate that, by using static dispersion-corrected density functional theory calculations, direct interconversion between the α and γ phases upon compression is not observed. This limitation can be addressed by using isobaric–isothermal molecular dynamic simulations in conjunction with DFT-D2-calculated potentials, an approach that is shown to provide an accurate description of both the crystallographic RDX lattice parameters and the dynamical effects associated with the α→ γ phase transformation. An even more comprehensive and demanding analysis was done by predicting the corresponding shock Hugoniot curve of RDX in the pressure range of 0–9 GPa. It was found that the theoretical results reproduce reasonably well the available experimental Hugoniot shock data for both the α and γ phases. Finally, the results obtained demonstrate that a satisfactory prediction of the shock properties in high-energy-density materials undergoing crystallographic and configurational transformations is possible through the combined use of molecular dynamics simulations in the isobaric–isothermal ensemble with dispersion-corrected density functional theory methods.

74 ATOMIC AND MOLECULAR PHYSICS↗