Lattice Dynamics of Martensitic Transformations Examined by Atomistic Simulations

We have performaed molecular dynamics simulations of Fe(80)Ni(20) alloys using an inter-atomic potential of the EAM-type which allows the simulation of the martensite-austenite transition. We present results, showing the development of an inhomogeneous shear system on a nanoscale during the thermally induced austenitic transition. In addition to this we obtained the phonon dispersion relations of the martensite phase by calculating the dynamical structure factor from our simulation results. On approaching the transition temperature the phonon dispersion shows anomalies which might be connected with the formation of the microstructure during the austenitic transition.Comment: 7 pages, 4 figures, Contribution submitted to the "IV European Symposium on Martensitic Transformations" (ESOMAT 97), July 1-5, 1997, Enschede (The Netherlands

Ab initio study of the interface properties of Fe/GaAs(110)

We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not reconstruct. Therefore, a flat interface and small diffusion can be expected, which makes Fe/GaAs(110) a possible candidate for spintronic applications. Since experimentally, the actual quality of the interface seems to depend on the growth conditions, e.g., on the flux rate, we simulate the effect of different flux rates by different Fe coverages of the semiconductor surface. Systems with low coverages are highly diffusive. With increasing amount of Fe, i.e., higher flux rates, a flat interface becomes more stable. The magnetic structure strongly depends on the Fe coverage but no quenching of the magnetic moments is observed in our calculations.Comment: 9 pages, 8 figure

Density functional simulation of small Fe nanoparticles

We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the method in describing elastic properties and magnetic phase diagrams is tested by comparing benchmark results for different phases of crystalline iron to those obtained by an all-electron method. Our calculations for the bipyramidal Fe_5 cluster qualitatively and quantitatively confirm previous plane-wave results that predicted a non-collinear magnetic structure. For larger bcc-related (Fe_35) and fcc-related (Fe_38, Fe_43, Fe_62) particles, a larger inward relaxation of outer shells has been found in all cases, accompanied by an increase of local magnetic moments on the surface to beyond 3 mu_B.Comment: 15 pages with 6 embedded postscript figures, updated version, submitted to Eur.Phys.J.

Local atomic arrangement and martensitic transformation in Ni50_{50}Mn35_{35}In15_{15}: An EXAFS Study

Heusler alloys that undergo martensitic transformation in ferromagnetic state are of increasing scientific and technological interest. These alloys show large magnetic field induced strains upon martensitic phase change thus making it a potential candidate for magneto-mechanical actuation. The crystal structure of martensite is an important factor that affects both the magnetic anisotropy and mechanical properties of such materials. Moreover, the local chemical arrangement of constituent atoms is vital in determining the overall physical properties. Ni$_{50}$Mn$_{35}$In$_{15}$ is one such ferromagnetic shape memory alloy that displays exotic properties like large magnetoresistance at moderate field values. In this work, we present the extended x-ray absorption fine-structure measurements (EXAFS) on the bulk Ni$_{50}$Mn$_{35}$In$_{15}$ which reveal the local structural change that occurs upon phase transformation. The change in the bond lengths between different atomic species helps in understanding the type of hybridization which is an important factor in driving such Ni-Mn based systems towards martensitic transformation