Sheng-Nian Luo

Nonequilibrium melting and crystallization of a model Lennard-Jones system

Nonequilibrium melting and crystallization of a model Lennard-Jones system were investigated with molecular dynamics simulations to quantify the maximum superheating/supercooling at fixed pressure, and over-pressurization/over-depressurization at fixed temperature. The temperature and pressure hystereses were found to be equivalent with regard to the Gibbs free energy barrier for nucleation of liquid or solid. These results place upper bounds on hysteretic effects of solidification and melting in high heating- and strain-rate experiments such as shock wave loading and release. The authors also demonstrate that the equilibrium melting temperature at a given pressure can be obtained directly from temperatures at the maximum superheating and supercooling on the temperature hysteresis; this approach, called the hysteresis method, is a conceptually simple and computationally inexpensive alternative to solid-liquid coexistence simulation and thermodynamic integration methods, and should be regarded as a general method. We also found that the extent of maximum superheating/supercooling is weakly pressure dependent, and the solid-liquid interfacial energy increases with pressure. The Lindemann fractional root-mean-squared displacement of solid and liquid at equilibrium and extreme metastable states is quantified, and is predicted to remain constant (0.14) at high pressures for solid at the equilibrium melting temperature.

Shock‐induced melting of MgSiO3 perovskite and implications for melts in Earth's lowermost mantle

[1] New shock wave equation of state (EOS) data for enstatite and MgSiO3 glass constrain the density change upon melting of Mg-silicate perovskite up to 200 GPa. The melt becomes denser than perovskite near the base of Earth’s lower mantle. This inference is confirmed by shock temperature data suggesting a negative pressure-temperature slope along the melting curve at high pressure. Although melting of Earth’s mantle involves multiple phases and chemical components, this implies that the partial melts invoked to explain anomalous seismic velocities in the lowermost mantle may be dynamically stable. INDEX TERMS: 3919 Mineral Physics: Equations of state; 3944 Mineral Physics: Shock wave experiments; 8124 Tectonophysics: Earth’s interior—composition and state (1212). Citation: Akins, J. A., S.-N. Luo, P. D. Asimow, and T. J. Ahrens (2004), Shock-induced melting of MgSiO3 perovskite and implications for melts in Earth’s lowermost mantle, Geophys. Res. Lett., 31, L14612, doi:10.1029/2004GL020237.

Shock-induced spall in solid and liquid Cu at extreme strain rates

We investigate spallation in solid and liquid Cu at high strain rates induced by planar shock loading with classical molecular dynamics. Shock simulations are performed at different initial temperatures and shock stresses but similar strain rates (e∼1010–1011s−1). The anisotropy in spall strength (σsp) is explored for five crystallographic orientations, ⟨100⟩, ⟨110⟩, ⟨111⟩, ⟨114⟩, and ⟨123⟩. For liquid, we examine shock- and release-induced melts as well as premelted Cu. The acoustic method for deducing σsp and e is a reasonable first-order approximation. The anisotropy in σsp is pronounced for weak shocks and decreases for stronger shocks. Voids are nucleated at defective sites in a solid. For weak solid shocks, spallation occurs without tensile melting; for stronger shocks or if the temperature right before spallation (Tsp) is sufficiently high, spallation may be accompanied or preceded by partial melting. Tsp appears to have a dominant effect on spallation for the narrow range of e studied here. σsp...

Superheating systematics of crystalline solids

Systematics of superheating (theta= T/Tm–1) of crystalline solids as a function of heating rate (Q) are established as beta= A(Q)(theta+ 1)theta2, where the normalized energy barrier for homogeneous nucleation is beta= 16pigamma sl 3 /(3kTmDeltaH m 2 ), T is temperature, Tm melting temperature, A a Q-dependent parameter, gammasl interfacial energy, DeltaHm heat of fusion, and k Boltzmanns constant. For all elements and compounds investigated, beta varies between 0.2 and 8.2. At 1 and 10^12 K/s, A = 60 and 31, theta= 0.05–0.35 and 0.06–0.45, respectively. Significant superheating is achievable via ultrafast heating. We demonstrate that the degree of superheating achieved in shock-wave loading and intense laser irradiation as well as in molecular dynamics simulations (Q~10^12 K/s) agrees with the theta–beta–Q systematics.

Melting of Cu under hydrostatic and shock wave loading to high pressures

Molecular dynamics simulations are performed to investigate hydrostatic melting and shock-induced melting of single crystal Cu described by an embedded-atom method potential. The thermodynamic (equilibrium) melting curve obtained from our simulations agrees with static experiments and independent simulations. The planar solid–liquid interfacial energy is found to increase with pressure. The amount of maximum superheating or supercooling is independent of pressure, and is 1.24 ± 0.01 and 0.68 ± 0.01 at a heating or cooling rate of 1 K ps−1, respectively. We explore shock loading along three main crystallographic directions: , and . Melting along the principal Hugoniot differs considerably from and , possibly due to different extents of solid state disordering. Along , the solid is superheated by about 20%, before it melts with a pronounced temperature drop. In contrast, melting along and is quasi-continuous, and premelting (~7%) is observed.

Shock‐compressed MgSiO3 glass, enstatite, olivine, and quartz: Optical emission, temperatures, and melting

Optical emission of MgSiO_3 glass, enstatite, olivine, and quartz under shock wave compression was investigated with optical pyrometry at discrete wavelengths ranging from visible to near infrared. We develop a new analysis of optical emission that does not require a gray body assumption. Instead, at each wavelength, the optical linear absorption coefficients (α) and blackbody spectral radiances (L_(λb)) of shocked and unshocked materials were obtained by nonlinear fitting to the time-resolved radiance from the target assembly. The absorption spectra of unshocked samples corresponding to the measured values of α reproduce those from independent static optical spectroscopic measurements. The measured values of α (ranging from 7 to 56 mm^(−1)) for shocked samples indicate that shock-induced high-pressure phases (including melt) can be regarded essentially as black bodies in the optical range investigated, although starting phases such as enstatite and olivine have band-like spectra at ambient conditions. The effect of emission from the air gap at the driver sample interface on the recorded radiance can be resolved, but α and L_(λb) cannot be separated for this component of the signal. The shock velocity-particle velocity relationships of these silicates derived from radiance history are in accord with previous investigations using independent techniques. Given the limited amount of shock wave data, possible high-pressure melting curves of Mg-perovskite and its assemblage with periclase are deduced; their melting temperatures near the core-mantle boundary (CMB) being 6000 ± 500 K and 4000 ± 300 K, respectively. It is proposed that Mg-perovskite melts with density increase at the CMB pressure.

Direct shock wave loading of Stishovite to 235 GPa: Implications for perovskite stability relative to an oxide assemblage at lower mantle conditions

0 are ambient bulk modulus and its pressure derivative, respectively. The Hugoniots (shock equations of state) for stishovite, coesite and quartz achieve widely differing internal energy states at equal volume and therefore allow us to determine the Gruneisen parameter of stishovite. On the basis of the resulting P–V–Tequation of state for stishovite and previous studies on other phases on the MgO-SiO2 binary, the breakdown reaction of MgSiO3-perovskite to MgO and SiO2 was calculated. Our calculations show that perovskite is thermodynamically stable relative to the stishovite and periclase assemblage at lower mantle conditions. We obtain similar results for a range of models, despite the appreciable differences among these experimentbased thermodynamic parameters. INDEX TERMS: 3944 Mineral Physics: Shock wave experiments; 3939 Mineral Physics: Physical thermodynamics;3919 MineralPhysics:Equationsof state

Homogeneous nucleation and growth of melt in copper

Molecular dynamics simulations are conducted to investigate homogeneous nucleation and growth of melt in copper described by an embedded-atom method (EAM) potential. The accuracy of this EAM potential for melting is validated by the equilibrium melting point obtained with the solid-liquid coexistence method and the superheating-supercooling hysteresis method. We characterize the atomistic melting process by following the temperature and time evolution of liquid atoms. The nucleation behavior at the extreme superheating is analyzed with the mean-first-passage-time (MFPT) method, which yields the critical size, steady-state nucleation rate, and the Zeldovich factor. The value of the steady-state nucleation rate obtained from the MFPT method is consistent with the result from direct simulations. The size distribution of subcritical nuclei appears to follow a power law similar to three-dimensional percolation. The diffuse solid-liquid interface has a sigmoidal profile with a 10%-90% width of about 12 A near the critical nucleation. The critical size obtained from our simulations is in reasonable agreement with the prediction of classical nucleation theory if the finite interface width is considered. The growth of melt is coupled with nucleation and can be described qualitatively with the Johnson-Meh-Avrami law. System sizes of 10(3)-10(6) atoms are explored, and negligible size dependence is found for bulk properties and for the critical nucleation.

Evidence for a sharp lateral variation of velocity at the core–mantle boundary from multipathed PKPab

Rapid changes in differential travel times between the various PKP branches have been attributed to strong lateral velocity variations at the base of the mantle. Differential time PKPab–df residuals showing jumps of up to 2 s for paths only 100 km apart have been reported. Such extreme changes in travel times for signals with comparable wavelengths suggest ray bifurcation with multipaths containing slow and fast contributions to PKPab. Here we report on some well-documented normal and multipathed PKPab phases along with rapidly varying differential time residuals observed for Fiji events with paths sampling the northern edge of the mid-Pacific large slow structure beneath Hawaii. Systematic analyses of these data with two-dimensional models suggest the presence of a ridge-shaped structure at the core–mantle boundary containing abrupt reductions of P-wave velocity of up to 10%. This narrow ultralow velocity zone (ULVZ) is located at the boundary between a large scale low velocity and high velocity structure, corroborating recent dynamic models which propose that ULVZs preferentially occur at the boundary between hot and cold mantle domains and could be related to plume activity at Hawaii.

Laser-launched flyer plate and confined laser ablation for shock wave loading: Validation and applications

We present validation and some applications of two laser-driven shock wave loading techniques: laser-launched flyer plate and confined laser ablation. We characterize the flyer plate during flight and the dynamically loaded target with temporally and spatially resolved diagnostics. With transient imaging displacement interferometry, we demonstrate that the planarity (bow and tilt) of the loading induced by a spatially shaped laser pulse is within 2-7 mrad (with an average of 4+/-1 mrad), similar to that in conventional techniques including gas gun loading. Plasma heating of target is negligible, in particular, when a plasma shield is adopted. For flyer plate loading, supported shock waves can be achieved. Temporal shaping of the drive pulse in confined laser ablation allows for flexible loading, e.g., quasi-isentropic, Taylor-wave, and off-Hugoniot loading. These techniques can be utilized to investigate such dynamic responses of materials as Hugoniot elastic limit, plasticity, spall, shock roughness, equation of state, phase transition, and metallurgical characteristics of shock-recovered samples.