Experimental and theoretical examination of shock-compressed copper through the fcc to bcc to melt phase transitions

Sims, M.; Briggs, R.J.; Volz, Travis J.; Singh, Saransh; Hamel, Sébastien; Coleman, Amy L.; Coppari, F.; Erskine, David J.; Gorman, M. G.; Sadigh, Babak; Belof, Jonathan L.; Eggert, J. H.; Smith, R. F.; Wicks, J. K.

doi:10.1063/5.0088607

Cited by 19 publications

(8 citation statements)

References 48 publications

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“…Similarly, complete first-principle-based phase diagrams of copper [13] and silver [14] are in good agreement with the experimental data of Refs. [15] and [16], respectively.…”

Section: Ambient Melting Behaviormentioning

confidence: 99%

Ambient Melting Behavior of Stoichiometric Uranium-Plutonium Mixed Oxide Fuel

2023

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Mixed oxides of uranium and plutonium (MOX) are currently considered as a reference fuel for the new generation of fast breeder reactors such as ASTRID. The key factor determining the performance and safety of a fuel such as MOX is its operational limits in the application environment which are closely related to the material’s structure and thermodynamic stability. They are in turn closely related to the ambient (zero pressure) melting point (Tm); thus, Tm is an important engineering parameter. Furthermore, PuO2 and UO2 are two endpoints of the phase diagram of MOX; therefore, their ambient Tms are fundamental reference points. However, the current knowledge of the Tm of MOX is limited and controversial as several studies available in the literature do not converge on the unique behavior of Tm as a function of x. Specifically, some studies produced Tm as a monotonically decreasing function of x such that, with Tm of UO2(x=0) of 3150 K, Tm of PuO2(x=1) is ∼2650 K, while other studies resulted in Tm having a local minimum at 0.5<x<1 such that Tm of PuO2 is ∼3000 K, so that the difference between the two values of Tm is as high as 350 K. In this study, using the ab initio Z method implemented with the Vienna Ab Initio Simulation Package (VASP), we carry out a suite of quantum molecular dynamics simulations to obtain the ambient Tm of MOX at several values of x, 0<x<1, including the two end points (x=0, x=1). Our results agree with the behavior of Tm of MOX as a function of x having a local minimum at x=0.7 and Tm of PuO2 of 3050 K. Our study suggests potential ambient density–melting point systematics of MOX which may be useful in subsequent research on MOX such as its thermoelasticity modeling.

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“…Similarly, complete first-principle-based phase diagrams of copper [13] and silver [14] are in good agreement with the experimental data of Refs. [15] and [16], respectively.…”

Section: Ambient Melting Behaviormentioning

confidence: 99%

Ambient Melting Behavior of Stoichiometric Uranium-Plutonium Mixed Oxide Fuel

2023

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“…Experimentally, gaining the detailed insights needed to validate deformation models proves to be challenging given the transient nature of the high-pressure (HP) and high-temperature states generated via laser ablation, which persist for only a few nanoseconds (ns). In recent years, the advent of X-ray Free Electron Lasers (XFELs) has provided the ultrabright and ultrafast (~fs) X-ray probe needed to collect data in situ, enabling measurements with unprecedented level of detail [12][13][14][15][16][17][18][19][20][21] and advancing our comprehension of materials' response and phase transition mechanisms at extreme conditions 9,[22][23][24][25][26] .…”

Section: Introductionmentioning

confidence: 99%

“…Despite signi cant advancements from XFEL sources, precisely determining the mechanisms behind deformation and phase changes in solids at the atomic level remains challenging, even for simple singleelement metals, e.g., Ag, Cu, Zr [25][26][27][28][29] . Here, for the rst time we use the Linac Coherent Light Source (LCLS) for simultaneous collection of in situ ultrahigh-resolution imaging and X-ray diffraction (XRD).…”

Section: Introductionmentioning

confidence: 99%

Imaging material yielding and phase transitions in shock-compressed matter.

Pandolfi,

Galtier,

Lee

et al. 2024

Preprint

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Decades of research have investigated the mechanical properties of matter under extreme conditions, exploring how materials deform, yield, and fail when subjected to high strain rates. While plasticity codes and computational methods can provide atomic-scale precision, reliable experimental benchmarks are needed to validate these models. However, for decades only bulk and surface measurements (e.g., velocimetry and reflectivity) were available to the community, and data interpretation was mainly done relying on conventional plasticity models and drawing parallels with results obtained under quasi-hydrostatic conditions. In recent years the advent of X-ray free electron lasers has provided insight into the microscopic structure of shock-compressed matter, revealing substantial differences with static compression experiments. Information at the mesoscale was, however, still missing, and the onset and propagation of the deformation at this length-scale was only accessible using computational methods; in this paper we fill that void, providing experimental data at the relevant time- and length-scales. Here, we combine imaging and structural characterization in situ using a nanosecond pump laser coupled with a femtosecond X-ray probe in a novel experimental configuration at the LCLS. Our data provides a comprehensive characterization of the deformation of silicon, a simple, yet highly debated, model system for high-strength materials. Information spanning the macroscopic and mesoscopic scale down to the lattice level allows us to resolve and directly visualize the nucleation and growth of the high-pressure phase for the first time, providing a temporal constraint on its kinetics. These novel insights are crucial to unambiguously determine how silicon yields under shock-compression, as they are able to connect the structural evolution at the atomic level with the complex multi-wave dynamic observed at the macroscopic scale, reliably benchmarking decade-old theoretical predictions.

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“…As to the higher pressure zone, Trubitsin and Dolgusheva [36] considered the interactions between phonon modes of the β-phase by numerically solving a set of stochastic Langevin equations and supported the anharmonicity-driven isostructural transformation while, on the contrary, no more works based on phonon model predicted such a phenomenon. Actually, even if the asserted anharmonicity does affect the stability of β-phase, it has been in doubt of the QHA-based model being able to fully capture the anharmonic effects [40][41][42] and the accuracy for thermodynamic properties calculated by the QHA-based model from ab initio phonon density of state and empirical Debye approximation has been questioned in a recent research of pressure-induced solid-solid phase transitions of titanium metal [43].…”

Section: Introductionmentioning

confidence: 99%

“…Unfortunately, the complex high-dimension integral in the PF severely hinders the theory to be applied to realistic solid materials so that the capability of ensemble theory has been strongly questioned to tackle the first-order phase transitions of condensed matters [48,49]. Despite of great progresses achieved for the solution of PF [50,51], the computational efficiency is still the bottleneck [41,52] that limits current algorithms to afford various ab initio electronic-structure computations [53][54][55][56] to characterize interatomic interactions for realistic condensed-matter materials but resort to model potentials, such as the embedded-atom-method potentials that may lead to about one-order deviations from experimentally determined phase boundary of aluminium metal [57].…”

Section: Introductionmentioning

confidence: 99%

Pressure-induced structural phase transitions of zirconium: an ab initio study based on statistical ensemble theory

Ning¹

2022

J. Phys.: Condens. Matter

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Recently, we put forward a direct integral approach to solve the partition function with ultrahigh eﬃciency and precision, which enables the rigorous ensemble theory to investigate phase behaviors of realistic condensed matters and has been successfully applied to the phase transition of vanadium metal [Ning et al., J.Phys.:Condens.Matter, 34, 425404 (2022)]. In this work, the approach is applied to the structural phase transitions of zirconium metal under compressions up to 160 GPa and ultrahigh calculation precision is achieved. For the obtained equation of state with pressure over 40 GPa, the deviations from latest experiments are within 0.7% and the computed transition pressure of α→ω is 6.93 GPa, which is about ﬁve times larger than previous theoretical predictions and in excellent agreement with the measured range of 5-15 GPa. Our results support the argument that there is no existence of the isostructural phase transition of Zr metal that was asserted by recent experimental observations.

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Experimental and theoretical examination of shock-compressed copper through the fcc to bcc to melt phase transitions

Cited by 19 publications

References 48 publications

Ambient Melting Behavior of Stoichiometric Uranium-Plutonium Mixed Oxide Fuel

Ambient Melting Behavior of Stoichiometric Uranium-Plutonium Mixed Oxide Fuel

Imaging material yielding and phase transitions in shock-compressed matter.

Pressure-induced structural phase transitions of zirconium: an ab initio study based on statistical ensemble theory

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