First-principles equations of state for simulations of shock waves in silicon

Swift, Damian; Ackland, Graeme; Hauer, A.; Kyrala, G. A.

doi:10.1103/physrevb.64.214107

Cited by 46 publications

(59 citation statements)

References 34 publications

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“…In addition, implementing the previously-described treatment of soft phonons [15,19] allow us to predict the thermal expansion of both B19 ′ and the dynamically stabilized B19 PdTi crystal, in addition to estimating the phase transition temperature for B19-B19…”

Section: Discussionmentioning

confidence: 99%

“…8(a)) but the B19 phase ( Fig. 8(b)) has some imaginary frequency modes: we assume these contribute to the free energy like free particles [19]. Assuming the phonons in the B19 ′ phase to remain harmonic up to and above the phase transition, this enables us to calculate the relative free energies of the two phases, and determine for each temperature not only the lattice parameters but also which is the stable phase.…”

Section: Complex Structure -Pdtimentioning

confidence: 99%

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First-principles thermodynamics of transition metals: W, NiAl, and PdTi

2003

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We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory for anisotropic crystal structures and test the approximation that the anisotropic effects of thermal expansion are equivalent to negative pressure -this simplifies the calculation enormously for complex structures. Throughout, we find excellent agreement with experimental results.

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Section: Discussionmentioning

confidence: 99%

Section: Complex Structure -Pdtimentioning

confidence: 99%

First-principles thermodynamics of transition metals: W, NiAl, and PdTi

2003

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“…As an example, Figure 9 shows TXD patterns recorded by the Bragg camera from a silicon single crystal subjected to direct laser drive along [0 0 1] direction [35]. The recorded signal is the integral of diffraction from the lattices along the X-ray penetration depth in the sample, thus containing signals of both shocked and unshocked lattices.…”

Section: Transient X-ray Diffractionmentioning

confidence: 99%

Laser-induced shock waves in condensed matter: some techniques and applications

Luo

Swift

Tierney

et al. 2004

High Pressure Research

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Laser-induced shock waves in condensed matter have important applications in dynamic material studies and high pressure physics. We briefly review some techniques in laser-induced shock waves, including direct laser drive, laser-launched flyer plate, quasi-isentropic loading, point and line imaging velocity interferometry, transient X-ray diffraction, spectroscopy and shock recovery, and their applications to study of equation of state, spallation, and phase transitions.

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“…The angle of incidence of the x-rays varied with position across the surface of the sample, and where the Bragg condition was satisfied a line was diffracted. As the crystal lattice parameters varied during loading, diffraction occurred at different positions over the surface, and the changing origin and angle were recorded with time-integrating film and time-resolving xray streak cameras [10].…”

Section: B Polycrystal Diffractionmentioning

confidence: 99%

Dynamic response of materials on subnanosecond time scales, and beryllium properties for inertial confinement fusion

et al. 2005

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During the past few years, substantial progress has been made in developing experimental techniques capable of investigating the response of materials to dynamic loading on nanosecond time scales and shorter, with multiple diagnostics probing different aspects of the behavior. these relatively short time scales are scientifically interesting because plastic flow and phase changes in common materials with simple crystal structures -such as iron -may be suppressed, allowing unusual states to be induced and the dynamics of plasticity and polymorphism to be explored. Loading by laser ablation can be particularly convenient. The TRIDENT laser has been used to impart shocks and isentropic compression waves from ∼1 to 200 GPa in a range of elements and alloys, with diagnostics including surface velocimetry (line-imaging VISAR), surface displacement (framed area imaging), x-ray diffraction (single crystal and polycrystal), ellipsometry, and Raman spectroscopy. A major motivation has been the study of the properties of beryllium under conditions relevant to the fuel capsule in inertial confinement fusion: magnetically-driven shock and isentropic compression shots at Z were used to investigate the equation of state and shock melting characteristics, complemented by laser ablation experiments to investigate plasticity and heterogeneous response. These results will help to constrain acceptable tolerances on manufacturing, and possible loading paths, for inertial fusion ignition experiments at the National Ignition Facility. Laser-based techniques are being developed further for future material dynamics experiments, where it should be possible to obtain high quality data on strength and phase changes up to at least 1 TPa.

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First-principles equations of state for simulations of shock waves in silicon

Cited by 46 publications

References 34 publications

First-principles thermodynamics of transition metals: W, NiAl, and PdTi

First-principles thermodynamics of transition metals: W, NiAl, and PdTi

Laser-induced shock waves in condensed matter: some techniques and applications

Dynamic response of materials on subnanosecond time scales, and beryllium properties for inertial confinement fusion

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