Papers by Keyword: Displacive Phase Transformations

Abstract: Electron backscatter diffraction is a modern experimental method for local structure and texture investigation, which makes it possible to establish the presence and types of the various boundaries between the elements of the mesostructure such as low or high angle, special and interphase boundaries. Moreover, this technique can demonstrate the migration of boundaries during structural and phase transformations. This study estimated the possible spectrum of crystallographic misorientations of intercrystalline boundaries in additively manufactured titanium alloy Ti-6Al-4V using orientation microscopy and crystallographic calculations based on Burgers orientation relationship during β→α-transformation. The study has established that the boundaries between grains of α-phase are characterized by the misorientation angles of 11±2 °, 61±5 °, 89±3 °. The majority of high-angle boundaries are characterized by misorientation angles in the range of 57-65 °. The study also ascertained that the experimental spectrum of intercrystalline boundaries in the α-phase reveals the displacive nature of β→α-transformation in titanium alloys.

Abstract: Stability of the crystal structure is determined by the competition between attractive and repulsive interatomic forces. Using many-body exponential potentials it can be shown that the bcc structure corresponding to austenitic phases is more stable for low values of the q-parameter characterising the attractive forces for a fixed value of the p-parameter describing the repulsive forces. The structural stability can be changed with the acting pressure that may alter the martensitic transformations from the bcc-austenite to a close-packed structure. The effect of pressure is examined in a generic model employing many-body potentials and the results are compared with ab initio calculations for zirconium representing a monoatomic material with displacive phase transformation.

Abstract: From neutron diffraction it is known that the BaCeO₃ perovskite undergoes a sequence of phase transformations from high temperature cubic C to rhombohedral R, to orthorhombic O1 (Imma) and to orthorhombic O2 (Pnma). Doping Y³⁺ on the Ce⁴⁺ site introduces charge compensating O vacancies (V_O) that may be partially filled with OH complexes with exposition to H₂O, so making the material an ionic conductor. Anelastic relaxation experiments have been carried out on samples doped with 2%Y and 10%Y; the real part s’(T) of the complex elastic compliance presents softenings at the transitions, and the loss s’’/s’ curves allow the content of V_O and H to be monitored. Doping has a strong effect on the temperature of the Pnma/R transition: with 10%Y in the fully hydrated state T_O1-R increases up to 750 K while after full outgassing falls to 500 K, meaning that the introduction of ~5% V_O shifts the transition of 250 K. While the effect of cation substitution on the transitions temperature is easily explained in terms of simple arguments usually valid for perovskites based on bond length considerations, the remarkable stabilization of the R phase by V_O requires to take into account the anomalous sequence of phase transitions of undoped BaCeO₃, where the R structure transforms into orthorhombic Pnma on cooling with the loss of an octahedral tilt system.

Abstract: Shear deformation and shuffling of atomic planes are elementary mechanisms of collective atomic motion that take place during displacive phase transformations. General displacements of atomic planes are examined, i.e. -surface type calculations extensively used for the stacking faults and crystal dislocations are applied to single plane shuffling and alternate shuffling of every other atomic plane producing in combination with homogeneous deformation the hcp structure (martensitic type) from the initial bcc structure (austenitic type). Similar approach considering shear type planar displacements leads to the Zener path between the bcc and fcc lattices. The effect of additional deformation required to obtain the close-packed atomic arrangements is examined as well. Finally, the influence of volume modification on phase transitions is investigated. The energies of various structural configurations are calculated using many-body potentials for the description of interatomic forces. Such atomic models are tested to check their suitability for investigation of the role of interfaces in the displacive structural transitions.

Abstract: Two basic processes, namely shear and shuffling of atomic planes can be considered as elementary mechanisms of displacive phase transformations. The atomistic models suitable to investigate the role of interfaces in the structural changes are tested. The many-body potentials are used for the description of interatomic forces. General displacements of atomic planes are examined, i.e. γ-surface type calculations extensively used for stacking fault and lattice dislocation analysis are applied to single plane shuffling and alternate shuffling of every other atomic plane producing in combination with homogeneous deformation the hcp structure. Similar approach considering shear type planar displacements leads to the Zener path between the bcc and fcc lattices. The effect of additional deformation required to obtain the close-packed atomic arrangements is analysed.

Abstract: The ideal tensile strength along the [111] direction in the Fe3Al and Ni3Al intermetallic compounds with the D03 structure has been calculated from the first principles using the fullpotential linearized augmented plane-wave method (FP LAPW) within the density functional theory (DFT). The strains corresponding to the maximum sustainable stresses in both materials were determined and compared. The behavior of atomic magnetic moments as a function of strain was analyzed. The tensile test simulations have been theoretically simulated employing both the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchangecorrelation potential.