Molecular dynamic simulation of a homogeneous bcc -> hcp transition

We have performed molecular dynamic simulations of a Martensitic bcc->hcp transformation in a homogeneous system. The system evolves into three Martensitic variants, sharing a common nearest neighbor vector along a bcc direction, plus an fcc region. Nucleation occurs locally, followed by subsequent growth. We monitor the time-dependent scattering S(q,t) during the transformation, and find anomalous, Brillouin zone-dependent scattering similar to that observed experimentally in a number of systems above the transformation temperature. This scattering is shown to be related to the elastic strain associated with the transformation, and is not directly related to the phonon response.Comment: 11 pages plus 8 figures (GIF format); to appear in Phys. Rev.

Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties

We present a tight-binding potential based on the moment expansion of the density of states, which includes up to the fifth moment. The potential is fitted to bcc and hcp Zr and it is applied to the computation of vibrational properties of bcc-Zr. In particular, we compute the isothermal elastic constants in the temperature range 1200K < T < 2000K by means of standard Monte Carlo simulation techniques. The agreement with experimental results is satisfactory, especially in the case of the stability of the lattice with respect to the shear associated with C'. However, the temperature decrease of the Cauchy pressure is not reproduced. The T=0K phonon frequencies of bcc-Zr are also computed. The potential predicts several instabilities of the bcc structure, and a crossing of the longitudinal and transverse modes in the (001) direction. This is in agreement with recent ab initio calculations in Sc, Ti, Hf, and La.Comment: 14 pages, 6 tables, 4 figures, revtex; the kinetic term of the isothermal elastic constants has been corrected (Eq. (4.1), Table VI and Figure 4

Disorder-Driven Pretransitional Tweed in Martensitic Transformations

Defying the conventional wisdom regarding first--order transitions, {\it solid--solid displacive transformations} are often accompanied by pronounced pretransitional phenomena. Generally, these phenomena are indicative of some mesoscopic lattice deformation that ``anticipates'' the upcoming phase transition. Among these precursive effects is the observation of the so-called ``tweed'' pattern in transmission electron microscopy in a wide variety of materials. We have investigated the tweed deformation in a two dimensional model system, and found that it arises because the compositional disorder intrinsic to any alloy conspires with the natural geometric constraints of the lattice to produce a frustrated, glassy phase. The predicted phase diagram and glassy behavior have been verified by numerical simulations, and diffraction patterns of simulated systems are found to compare well with experimental data. Analytically comparing to alternative models of strain-disorder coupling, we show that the present model best accounts for experimental observations.Comment: 43 pages in TeX, plus figures. Most figures supplied separately in uuencoded format. Three other figures available via anonymous ftp

Vibrational properties of the one-component σ\sigma phase

A structural model of a one-component $\sigma$-phase crystal has been constructed by means of molecular dynamics simulation. The phonon dispersion curves and the vibrational density of states were computed for this model. The dependence of the vibrational properties on the thermodynamical parameters was investigated. The vibrational density of states of the $\sigma$-phase structure is found to be similar to that of a one-component glass with icosahedral local order. On the basis of this comparison it is concluded that the $\sigma$ phase can be considered to be a good crystalline reference structure for this glass

ARE MARTENSITIC PHASE TRANSITIONS IN PURE GROUP 3 AND 4 METALS DRIVEN BY LATTICE VIBRATIONS ?

The phonon dispersion in the high temperature bcc phase of the group 3 and 4 metals Sc, La, Ti, Zr and Hf have been determined by inelastic neutron scattering. In these pure elements the lattice vibrations are characterized by a valley of low energy modes, which are extremely damped, i.e. lifetimes as short as one vibrational period are measured. It is shown that these low energy vibrations exhibit a particular temperature behavior and are directly related to the transformation into the low temperature hcp or fcc phase or into the hexagonal [MATH]-phase under increasing pressure

Entropy change of martensitic transformations in Cu-based shape-memory alloys

We have investigated the different contributions to the entropy change at the martensitic transition of different families of Cu-based shape-memory alloys. The total entropy change has been obtained through calorimetric measurements. By measuring the evolution of the magnetic susceptibility with temperature, the entropy change associated with conduction electrons has been evaluated. The contribution of the anharmonic vibrations of the lattice has also been estimated using various parameters associated with the anharmonic behavior of these alloys, collected from the literature. The results found in the present work have been compared to values published for the martensitic transition of group-IV metals. For Cu-based alloys, both electron and anharmonic contributions have been shown to be much smaller than the overall entropy change. This finding demonstrates that the harmonic vibrations of the lattice are the most relevant contribution to the stability of the bcc phase in Cu-based alloys