Solid-solid Structural Transition Research Articles

Ab Initio Molecular Dynamics Insight to Structural Phase Transition and Thermal Decomposition of InN.

Extensive ab initio density functional theory molecular dynamics calculations were used to evaluate stability conditions for relevant phases of InN. In particular, the p-T conditions of the thermal decomposition of InN and pressure-induced wurtzite-rocksalt solid-solid phase transition were established. The comparison of the simulation results with the available experimental data allowed for a critical evaluation of the capabilities and limitations of the proposed simulation method. It is shown that ab initio molecular dynamics can be used as an efficient tool for simulations of phase transformations of InN, including solid-solid structural transition and thermal decomposition with formation of N2 molecules. It is of high interest, because InN is an important component of epitaxial quantum structures, but it has not been obtained as a bulk single crystal. This makes it difficult to determine its basic physical properties to develop new applications.

The concealed solid-solid structural phase transition of Fe70Ni10Cr20 under high pressure

The structural evolution of melts during solidification under high pressure is important for understanding their properties. In this paper, the phase transition of Fe70Ni10Cr20 during rapid cooling under high pressures ranging from 50 to 100 GPa was investigated by molecular dynamics simulation. The structural evolution was quantified in terms of the average potential energy, the pair distribution function, and the Largest Standard Cluster Analysis (LaSCA). A potential energy curve can only reveal a liquid-solid transition (LST), but LaSCA unveils that LST always results in a meta-stable bcc state that then converts to fcc/hcp crystals through a concealed solid-solid structural transition (SST). The crystallization of Fe70Ni10Cr20 melts can be a multi-intermediate-state transition (MisT) or a single-intermediate-state transition (SisT). The selection of SisT and MisT is discussed based on structure and energy. In addition, identified by our software a double hexagonal close-packed phase can be observed in a probability ∼25% of all simulated samples. These findings will enrich the solidification theory.

Structure, energetic and phase transition of small nickel-palladium heterogeneous clusters

Molecular dynamics simulation (MD) with Sutton-Chen potential for palladium-palladium, nickel-nickel and palladium-nickel interactions has been used to generate the minimum energy structures and to study the thermodynamic and dynamic properties of mixed transition metal cluster motifs of NinPd(13−n) for n ≤ 13. Thirteen particle icosahedral clusters of neat palladium and nickel atoms were first reproduced accordingly with the results in literature. Then in the palladium icosahedra, each palladium atom has been successively replaced by nickel atom. Calculation is repeated for both palladium-centered and nickel-centered clusters. It is found that the nickel-centered clusters are more stable than the palladium-centered clusters and cohesive energy increases along the palladium end to nickel end. Phase transition of each cluster from one end-species to the other end-species is studied by means of caloric curve, root mean square bond fluctuation and heat capacity. Trend in variation of melting temperature is opposite to the energy trend. Palladium-centered cluster shows a premelting at low temperature due to the solid-solid structural transition. Species-centric order parameters developed by Hewage and Amar is used to understand the dynamic behavior in the solid-solid transition of palladium-centered cluster to more stable nickel-centered cluster (premelting). This species-centric order parameter calculation further confirmed the stability of nickel-centered species over those of palladium-centered species and solid-solid structural transition at low temperature.

Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion

Molecular dynamics simulations of small Cu nanoparticles using three different interatomic potentials at rising temperature indicate that small nanoparticles can undergo solid-solid structural transitions through a direct geometrical conversion route. The direct geometrical conversion can happen for cuboctahedral nanoparticles, which turn into an icosahedra shape: one diagonal of the square faces contracts, and the faces are folded along the diagonal to give rise to two equilateral triangles. The transition is a kinetic process that cannot be fully explained through an energetic point of view. It has low activation energy and fast reaction time in the simulations. The transition mechanism is via the transmission of shear waves initiated from the particle surface and does not involve dislocation activity.

Noncontact technique for measuring the electrical resistivity and magnetic susceptibility of electrostatically levitated materials

We describe the development of a new method for measuring the electrical resistivity and magnetic susceptibility of high temperature liquids and solids. The technique combines a tunnel diode oscillator with an electrostatic levitation furnace to perform noncontact measurements on spherical samples 2-3 mm in diameter. The tank circuit of the oscillator is inductively coupled to the sample, and measurements of the oscillator frequency as a function of sample temperature can be translated into changes in the sample's electrical resistivity and magnetic susceptibility. Particular emphasis is given on the need to improve the positional stability of the levitated samples, as well as the need to stabilize the temperature of the measurement coil. To demonstrate the validity of the technique, measurements have been performed on solid spheres of pure zirconium and low-carbon steel. In the case of zirconium, while absolute values of the resistivity were not determined, the temperature dependence of the resistivity was measured over the range of 640-1770 K and found to be in good agreement with literature data. In the case of low-carbon steel, the ferromagnetic-paramagnetic transition was clearly observable and, when combined with thermal data, appears to occur simultaneously with the solid-solid structural transition.

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic, and kinetic factors in the explanation of cluster structures that are actually observed in experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters and then considers theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, along with methods for modeling elementary constituent interactions and for global optimization on the cluster potential-energy surface. After that, a section on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions and of melting, with its size dependence. The last section is devoted to the growth kinetics of free nanoclusters and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.