Mechanical versus thermodynamical melting in pressure-induced amorphization: the role of defects

We study numerically an atomistic model which is shown to exhibit a one--step crystal--to--amorphous transition upon decompression. The amorphous phase cannot be distinguished from the one obtained by quenching from the melt. For a perfectly crystalline starting sample, the transition occurs at a pressure at which a shear phonon mode destabilizes, and triggers a cascade process leading to the amorphous state. When defects are present, the nucleation barrier is greatly reduced and the transformation occurs very close to the extrapolation of the melting line to low temperatures. In this last case, the transition is not anticipated by the softening of any phonon mode. Our observations reconcile different claims in the literature about the underlying mechanism of pressure amorphization.Comment: 7 pages, 7 figure

Monatomic phase change memory

Phase change memory has been developed into a mature technology capable of storing information in a fast and non-volatile way, with potential for neuromorphic computing applications. However, its future impact in electronics depends crucially on how the materials at the core of this technology adapt to the requirements arising from continued scaling towards higher device densities. A common strategy to finetune the properties of phase change memory materials, reaching reasonable thermal stability in optical data storage, relies on mixing precise amounts of different dopants, resulting often in quaternary or even more complicated compounds. Here we show how the simplest material imaginable, a single element (in this case, antimony), can become a valid alternative when confined in extremely small volumes. This compositional simplification eliminates problems related to unwanted deviations from the optimized stoichiometry in the switching volume, which become increasingly pressing when devices are aggressively miniaturized. Removing compositional optimization issues may allow one to capitalize on nanosize effects in information storage

Flat branches and pressure amorphization

After summarizing the phenomenology of pressure amorphization (PA), we present a theory of PA based on the notion that one or more branches of the phonon spectrum soften and flatten with increasing pressure. The theory expresses the anharmonic dynamics of the flat branches in terms of local modes, represented by lattice Wannier functions, which are in turn used to construct an effective Hamiltonian. When the low-pressure structure becomes metastable with respect to the high-pressure equilibrium phase and the relevant branches are sufficiently flat, transformation into an amorphous phase is shown to be kinetically favored because of the exponentially large number of both amorphous phases and reaction pathways. In effect, the critical-size nucleus for the first-order phase transition is found to be reduced to a single unit cell, or nearly so. Random nucleation into symmetrically equivalent local configurations characteristic of the high-pressure structure is then shown to overwhelm any possible domain growth, and an ``amorphous'' structure results.Comment: 8 pages with 3 postscript figures embedded; Proceedings of the 4th International Discussion Meeting on Relaxations in Complex Systems, Hersonissos, Heraklion, Crete, June 16-23, ed. K. L. Ngai, Special Issues of the Journal of Non-Crystalline Solids, 200

Polymorphism, superheating, and amorphization of silica upon shock wave loading and release

We present a detailed and quantitative examination of the thermodynamics and phase change mechanisms (including amorphization) that occur upon shock wave loading and unloading of silica. We apply Debye-Grüneisen theory to calculate both the Hugoniot of quartz and isentropic release paths. Quartz converts to stishovite (or a stishovite-like phase) between 15 and 46 GPa, and persistence of the solid phase above its liquidus (i.e., superheating) is confirmed between 77 and 110 GPa. Calculations compare favorably to measurements of shock and post-shock temperatures. For silica, the method of measuring post-shock temperature is insensitive to predicting whether phase transitions actually occur during release. Measurements of release states in pressure-particle velocity space are compared to computed frozen-phase release paths. This comparison suggests transformation of a stishovite-like phase to lower density phases including quartz, liquid, or dense amorphous glass. Transformations to liquid or glass occur upon release from peak pressure of 26 GPa and above. The isentropic release assumption appears to be approximately valid. A shock pressure-temperature scale relating metamorphism of silica in shock-loaded quartz is proposed. Neither recovery of coesite nor substantial quantities of crystalline stishovite-like phases upon shock loading of quartz is predicted. Trace amounts of crystalline stishovite-like phases from shock loading between 15 and 26 GPa are expected

Solid-state amorphization of Cu nanolayers embedded in a Cu64Zr36 glass

Solid-state amorphization of crystalline copper nanolayers embedded in a Cu64Zr36 metallic glass is studied by molecular dynamics simulations for different orientations of the crystalline layer. We show that solid-state amorphization is driven by a reduction of interface energy, which compensates the bulk excess energy of the amorphous nanolayer with respect to the crystalline phase up to a critical layer thickness. A simple thermodynamic model is derived, which describes the simulation results in terms of orientation-dependent interface energies. Detailed analysis reveals the structure of the amorphous nanolayer and allows a comparison to a quenched copper melt, providing further insights into the origin of excess and interface energy.Comment: 16 pages, 18 figure

Packing fraction of crystalline structures of binary hard spheres: a general equation and application to amorphization

In a previous paper analytical equations were derived for the packing fraction of crystalline structures consisting of bimodal randomly placed hard spheres H. J. H. Brouwers, Phys. Rev. E 76, 041304 2007. The bimodal packing fraction was derived for the three crystalline cubic systems: viz., face-centered cubic, bodycentered cubic, and simple cubic. These three equations appeared also to be applicable to all 14 Bravais lattices. Here it is demonstrated, accounting for the number of distorted bonds in the building blocks and using graph theory, that one general packing equation can be derived, valid again for all lattices. This expression is validated and applied to the process of amorphization

Nanocrystallization and Amorphization Induced by Reactive Nitrogen Sputtering in Iron and Permalloy

Thin films of iron and permalloy Ni80Fe20 were prepared using an Ar+N2 mixture with magnetron sputtering technique at ambient temperature. The nitrogen partial pressure, during sputtering process was varied in the range of 0 to 100%, keeping the total gas flow at constant. At lower nitrogen pressures RN2<33% both Fe and NiFe, first form a nanocrystalline structure and an increase in nitrogen partail pressure results in formation of an amorphous structure. At intermediate nitrogen partial pressures, nitrides of Fe and NiFe were obtained while at even higher nitrogen partial pressures, nitrides themselves became nanocrystalline or amorphous. The surface, structural and magnetic properties of the deposited films were studied using x-ray reflection and diffraction, transmission electron microscopy, polarized neutron reflectivity and using a DC extraction magnetometer. The growth behavior for amorphous film was found different as compared with poly or nanocrystalline films. The soft-magnetic properties of FeN were improved on nanocrystallization while those of NiFeN were degraded. A mechanism inducing nanocrystallization and amorphization in Fe and NiFe due to reactive nitrogen sputtering is discussed in the present article.Comment: 13 Pages, 15 Figure