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Register a new usertextit{Ab initio} study of interacting lattice vibrations and stabilization of the $beta$-phase in Ni-Ti shape-memory alloy
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Added by
Petros Souvatzis Dr
Publication date
2010
fields
Physics
and research's language is
English
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Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such as the $beta$ structure when it appears as a high-temperature phase of the shape memory alloy (SMA) NiTi. Here it is shown by self consistent {it ab initio} lattice dynamical calculations (SCAILD) that the critical temperature for the pre-martensitic $R$ to $beta$ phase-transformation in NiTi can be effectively calculated with good accuracy, and that the $beta$-phase is a result primarily of the stabilizing interaction between different lattice vibrations.
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We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the density-functional theory implemented within the Vienna ab-initio simulation package (VASP). We have determined the equilibrium properties of each structure and the values of the critical parameters including a hysteresis effect at the phase transitions. The order of the phase transitions has been obtained alternatively from the pressure dependence of the enthalpy and of the internal structure parameters. The commonly used tangent construction is shown to be very unreliable. Our calculations identify a first-order phase transition from the cd to the beta-tin and from the Imma to the sh phase, and they indicate the possibility of a second-order phase-transition from the beta-tin to the Imma phase. Finally, we have derived the enthalpy barriers between the phases.
Magnetic shape memory Heusler alloys are multiferroics stabilized by the correlations between electronic, magnetic and structural order. To study these correlations we use time resolved x-ray diffraction and magneto-optical Kerr effect experiments to measure the laser induced dynamics in a Heusler alloy Ni$_2$MnGa film and reveal a set of timescales intrinsic to the system. We observe a coherent phonon which we identify as the amplitudon of the modulated structure and an ultrafast phase transition leading to a quenching of the incommensurate modulation within 300~fs with a recovery time of a few ps. The thermally driven martensitic transition to the high temperature cubic phase proceeds via nucleation within a few ps and domain growth limited by the speed of sound. The demagnetization time is 320~fs, which is comparable to the quenching of the structural modulation.
Co2FeSi, a Heusler alloy with the highest magnetic moment per unit cell and the highest Curie temperature, has largely been described theoretically as a half-metal. This conclusion, however, disagrees with Point Contact Andreev Reflection (PCAR) spectroscopy measurements, which give much lower values of spin polarization, P. Here, we present the spin polarization measurements of Co2FeSi by the PCAR technique, along with a thorough computational exploration, within the DFT and a GGA+U approach, of the Coulomb exchange U-parameters for Co and Fe atoms, taking into account spin-orbit coupling. We find that the orbital contribution (mo) to the total magnetic moment (mT) is significant, since it is at least 3 times greater than the experimental uncertainty of mT. Account of mo radically affects the acceptable values of U. Specifically, we find no values of U that would simultaneously satisfy the experimental values of the magnetic moment and result in the half-metallicity of Co2FeSi. On the other hand, the ranges of U that we report as acceptable are compatible with spin polarization measurements (ours and the ones found in the literature), which all are within approximately 40-60% range. Thus, based on reconciling experimental and computational results, we conclude that: a) spin-orbit coupling cannot be neglected in calculating Co2FeSi magnetic properties, and b) Co2FeSi Heusler alloy is not half-metallic. We believe that our approach can be applied to other Heusler alloys such as Co2FeAl.
Nb-Ru is a high temperature shape memory alloy that undergoes a Martensitic transformation from a parent cubic b-phase into a tetragonal b phase at TM 900 C. Measurements of the phonon dispersion curves show that the [110]-TA2 phonon branch, corresponding in the q=0 limit to the elastic constant C=1/2(C11-C12) has an anomalous temperature dependence. Nearly the entire branch softens with decreasing temperature as TM is approached. The temperature dependence of the low-q phonon energies suggests that the elastic constants would approach 0 as T approaches TM, indicating a second order transition. No additional lattice modulation is observed in the cubic phase.
Elastic neutron-scattering, inelastic x-ray scattering, specific-heat, and pressure-dependent electrical transport measurements have been made on single crystals of AuZn and Au_{0.52}Zn_{0.48} above and below their martensitic transition temperatures (T_M=64K and 45K, respectively). In each composition, elastic neutron scattering detects new commensurate Bragg peaks (modulation) appearing at Q = (1.33,0.67,0) at temperatures corresponding to each samples T_M. Although the new Bragg peaks appear in a discontinuous manner in the Au_{0.52}Zn_{0.48} sample, they appear in a continuous manner in AuZn. Surprising us, the temperature dependence of the AuZn Bragg peak intensity and the specific-heat jump near the transition temperature are in favorable accord with a mean-field approximation. A Landau-theory-based fit to the pressure dependence of the transition temperature suggests the presence of a critical endpoint in the AuZn phase diagram located at T_M*=2.7K and p*=3.1GPa, with a quantum saturation temperature theta_s=48.3 +/- 3.7K.
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