Molecular dynamics study of structure and glass forming ability of Zr<Subscript>70</Subscript>Pd<Subscript>30</Subscript> alloy

In this study, the temperature effects on the structural evolution of theZr₇₀Pd₃₀ binary alloy in the glassy and liquid states werestudied using the molecular dynamics simulations based on the many-body type tight-bindingpotential. We considered the following properties in detail: the temperature dependence ofthe volume, the partial and total pair distribution functions and the simulated glasstransition temperature. The effects of the cooling rates on the glass transitiontemperature were examined. The Wendt-Abraham parameter was calculated to determine theglass transition temperature of Zr₇₀Pd₃₀ glassy alloy. The pair analysis technique ofHoneycutt-Andersen was applied to define local atomic arrangements produced from moleculardynamics simulations. The results show that the icosahedral ordering in glassy state hasbeen composed during quenching period, and the simulated glass transition temperature andthe total pair distribution functions are in good agreement with the experimental data.     

Vibrational and electronic characteristics of Zr<Subscript>70</Subscript>Pd<Subscript>30</Subscript>, Zr<Subscript>80</Subscript>Pt<Subscript>20</Subscript> icosahedral quasicrystals and their amorphous Counterparts

The heat capacity of Zr₇₀Pd₃₀ and Zr₈₀Pt₂₀ icosahedral quasicrystals and their amorphous counterparts is studied in the temperature range 1.5–500 K in order to establish a correlation between the short-range atomic order and the physical properties of these compounds. A comparison of the data made it possible to reveal changes in the vibrational spectra within the low-and high-energy ranges, as well as in the density of states, superconducting characteristics, electron-phonon interaction, and anharmonicity of the lattice thermal vibrations and to calculate the main average frequencies (moments) characterizing the vibrational spectra. The lower superconducting transition temperature T _c of the quasicrystals as compared to that of the amorphous counterparts can be associated with the decrease in the density of states on the Fermi surface, the hardening of the phonon spectrum, and the weakening of the electron-phonon coupling.     

Serrated deformation of a Pd<Subscript>40</Subscript>Cu<Subscript>30</Subscript>Ni<Subscript>10</Subscript>P<Subscript>20</Subscript> bulk amorphous alloy during nanoindentation

Depth-sensing (indentation) testing is used to study the characteristics of a serrated plastic flow in a Pd₄₀Cu₃₀Ni₁₀P₂₀ bulk amorphous alloy, and the boundaries between the regions of serrated and homogeneous plastic deformation are determined.     

Electrical conduction mechanism in Fe<Subscript>70</Subscript>Pd<Subscript>30</Subscript> catalyzed multi-walled carbon nanotubes

Carbon nanotubes (CNTs) are synthesized by the catalytic decomposition of acetylene using low pressure chemical vapour deposition method (LPCVD) at 800 °C and at a chamber pressure of 10 Torr over a supported catalyst film of Fe₇₀Pd₃₀. Morphology of these CNTs is studied using Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM) and High Resolution Transmission Electron Microscopy (HRTEM). From HRTEM image of these multi-walled carbon nanotubes (MWNTs), it is clear that these MWNTs do not possess a co-axial cylindrical structure, but are composed of imperfect and broken graphite cylinders of different sizes. The average diameter and length of the nanotubes varies between 20–70 nm and 5–60 μm respectively. Electrical transport measurements of these MWNTs are studied over a temperature range of 298–4.2 K. The results have been interpreted in terms of variable-range hopping (VRH) over the entire temperature range of 298–4.2 K. Three-dimensional variable-range hopping (VRH) is suggested for the temperature range (298–125 K), while two-dimensional VRH is observed for the temperature range (125–4.2 K).     

Temperature dependence of the kinetic energy in the Zr<Subscript>40</Subscript>Be<Subscript>60</Subscript> amorphous alloy

The average kinetic energy 〈E(T)〉 of the atomic nucleus for each element of the amorphous alloy Zr₄₀Be₆₀ in the temperature range 10–300 K has been measured for the first time using VESUVIO spectrometer (ISIS). The experimental values of 〈E(T)〉 have been compared to the partial ZrBe spectra refined by a recursion method based on the data obtained with thermal neutron scattering. The satisfactory agreement has been reached with the calculations using partial spectra based on thermal neutron spectra obtained with recursion method. In addition, the experimental data have been compared to the Debye model. The measurements at different temperatures (10, 200, and 300 K) will provide an opportunity to evaluate the significance of anharmonicity in the dynamics of metallic glasses.     

Features of the formation of an oxide layer on the surface of amorphous Zr<Subscript>41.2</Subscript>Ti<Subscript>13.8</Subscript>Cu<Subscript>12.5</Subscript>Ni<Subscript>10.0</Subscript>Be<Subscript>22.5</Subscript> alloy

Field investigations were performed into the nature of oxidation of Zr_41.2Ti_13.8Cu_12.5Ni_10.0Be_22.5 alloy (Vitreloy-1), a new alloy highly promising for in -vessel mirrors of the ITER (International Thermonuclear Experimental Reactor). The main methods of investigation were X-ray photoelectron spectroscopy and multi-angle ellipsometry. The resistance of the optical properties of Vitreloy-1 against radiation impact was explained by the oxidation of the surface layer, based on the features of the diffusion process in amorphous alloys and of interaction between amorphous metal alloys with hydrogen.     

Glass-forming ability and thermal stability of Fe<Subscript>62</Subscript>Nb<Subscript>8−x</Subscript>Zr<Subscript>x</Subscript>B<Subscript>30</Subscript> and Fe<Subscript>72</Subscript>Zr<Subscript>8</Subscript>B<Subscript>20</Subscript> amorphous alloys?

Glass-forming ability (GFA) and thermal stability of Fe₆₂Nb₈B₃₀, Fe₆₂Nb₆Zr₂B₃₀ and Fe₇₂Zr₈B₂₀ at % amorphous alloys were investigated by calorimetric (DSC and DTA) measurements. The crystallization kinetics was studied by DSC in the mode of continuous versus linear heating and it was found that both the glass transition temperature, T _g , and the crystallization peak temperature, T _p , display strong dependence on the heating rate. The partial replacement of Nb by Zr leads to lower T _g and T _x temperatures and causes a decrease of the supercooled liquid region. JMA analysis of isothermal transformation data measured between T _g and T _x suggests that the crystallization of the Fe₆₂Nb₈B₃₀ and Fe₆₂Nb₆Zr₂B₃₀ amorphous alloys take place by three-dimensional growth with constant nucleation rate. Nb enhances the precipitation of the metastable Fe₂₃B₆ phase and stabilizes it up to the third crystallization stage. Zr addition increases the lattice constant of Fe₂₃B₆ and, at the same time, decreases the grain size.     

Inelastic neutron scattering in Zr<Subscript>2</Subscript>NiH<Subscript>1.9</Subscript> and Zr<Subscript>2</Subscript>NiH<Subscript>4.6</Subscript>

In this paper we report the results obtained from inelastic neutron scattering measurements on Zr₂NiH_1.9 and Zr₂NiH_4.6 using triple-axis spectrometer at Dhruva reactor, Trombay. The spectrum up to 35 meV represents largely the lattice modes of Zr and Ni atoms. The vibrational frequencies of hydrogen atoms are expected predominantly at higher energies. The phonon spectra from 35–180 meV were recorded using a Be filter as analyser. In order to analyse the observed neutron spectra, we assume a set of Ein-stein modes due to the hydrogen atoms which are delta functions in energy. These delta functions are broadened by the resolution of the instrument. The vibrational frequencies obtained from the fitting of the observed phonon spectra have been assigned to various tetrahedral sites in both the compounds.     

Kinetics of structural relaxation of bulk and ribbon Pd<Subscript>40</Subscript>Cu<Subscript>30</Subscript>Ni<Subscript>10</Subscript>P<Subscript>20</Subscript> glasses determined from electrical resistance measurements

The electrical resistances of ribbon and bulk Pd₄₀Cu₃₀Ni₁₀P₂₀ metallic glasses, whose quenching rates differ by four orders of magnitude, were precisely measured during cyclic heating. Three stages of electrical resistance relaxation are detected as the maximum heating temperature increases. The first and third stages decrease the electrical resistance, and the second stage increases it. The first stage is shown to be caused by the relaxation of deformation-induced internal stresses and not to be related to the excess free volume concentration, which differs by a factor of about 2 in the ribbon and bulk samples. The second stage reflects structural relaxation in the glass and is only partly related to its free volume. The third relaxation stage is assumed to be caused by fine precrystallization phenomena like phase separation. The effect of deformation by rolling or quenching from the temperature range of a supercooled melt on the resistance relaxation kinetics was also studied.     

Effect of heat treatment on the structure and elastic properties of a bulk Pd<Subscript>40</Subscript>Cu<Subscript>30</Subscript>Ni<Subscript>10</Subscript>P<Subscript>20</Subscript> metallic glass

The effect of heat treatment over the range from room temperature to 500°C on the elastic properties of a bulk amorphous Pd₄₀Cu₃₀Ni₁₀P₂₀ alloy was studied. It is shown that the increase in the shear modulus under crystallization of the alloy is two-staged and that the most significant increase in the modulus occurs at the second stage. The obtained results are compared to the x-ray structural data. It is also found that the density characteristics of the as-cast material change very slightly during the transformation from the amorphous to the crystal state, with the density decreasing slightly due to crystallization.     

A simulation study of rapid solidification and crystal configuration of Cu<Subscript>70</Subscript>Ni<Subscript>30</Subscript> alloy

A molecular dynamics (MD) simulation study has been performed for the rapid solidification of Cu₇₀Ni₃₀ adopting the quantum Sutton-Chen many-body potentials. By analyzing the bond-types and the relation of atomic average energy versus temperature, it was demonstrated that as cooling rate being 2×10¹² K/s, the Cu₇₀Ni₃₀ formed fcc crystal structures and freezing point was found. In addition, having analyzed the transformation of microstructures and the detail of crystal growth by using atomic trace and visual method, not only could the formation of binary disordered solid solution be showed, but also the solidification of liquid metals and the crystal growth processes could be, further understood.     

Recovery of viscoelasticity in aged metal glass Pd<Subscript>40</Subscript>Cu<Subscript>30</Subscript>Ni<Subscript>10</Subscript>P<Subscript>20</Subscript>

It is established that quenching of an aged metal glass from the supercooled liquid state causes recovery of its viscoelastic properties, which manifest themselves in measurements of the infralow-frequency internal friction.     

Anomalous magnetoresistivity of the superconducting Zr<Subscript>80</Subscript>Pt<Subscript>20</Subscript> system in quasicrystalline and amorphous states

The binary icosahedral Zr₈₀Pt₂₀ system has been synthesized during the crystallization of an initially amorphous alloy fabricated by melt quenching on the surface of a rotating copper wheel. The temperature and field dependences of the electrical resistivity and magnetoresistivity of the icosahedral and amorphous phases are studied and compared in a temperature range of 1.5–300 K and magnetic fields up to 8 T. Superconductivity has been detected for the first time in the icosahedral and amorphous phases of the Zr₈₀Pt₂₀ system. For both phases, the magnetoresistivity is positive and depends anomalously on the magnetic field. The anomalous behavior of magnetoresistivity is satisfactorily described by the theory of weak localization and electron-electron interaction in three-dimensional disordered systems, which takes into account electron scattering by superconducting fluctuations. The absolute values and temperature dependences of the electron-electron interaction constant and the times of inelastic scattering of conduction electrons are estimated for the icosahedral and amorphous phases of this binary system.     

A hydrogenation-induced nonequilibrium oscillating structural transformation in Pd<Subscript>3</Subscript>Ni alloy

The results of X-ray research on the structural characteristics of the Pd₃Ni alloy after its electrolytic saturation by hydrogen during relaxation are presented. The synchronous changes in the period of a lattice and the value of elastic stresses, which started immidiately after sample hydrogenation and continued for 500 hours of relaxation, were found for the first time. The observed changes are caused by the cooperative processes of the displacements of vacancies and nickel atoms between defect complexes and an alloy matrix.     

Influence of deformation on the structural transformation of the Pd<Subscript>40</Subscript>Ni<Subscript>40</Subscript>P<Subscript>20</Subscript> amorphous phase

The influence of plastic deformation on the structure of the Pd₄₀Ni₄₀P₂₀ amorphous alloy has been investigated using X-ray diffraction and measurements of the velocity of sound. It has been revealed that the rolling of the sample leads to a change in the structure of the amorphous phase (distortion of the first coordination sphere) and that the structural transformations are more pronounced in the near-surface region of the sample. The rolling also results in a decrease in the transverse velocity of sound. The observed effects decrease with time. It has been demonstrated that the revealed effects are associated with the inelastic deformation of the amorphous alloy.     

Structural features and the microscopic dynamics of the three-component Zr<Subscript>47</Subscript>Cu<Subscript>46</Subscript>Al<Subscript>7</Subscript> system: Equilibrium melt,supercooled melt,and amorphous alloy

The structural and dynamic properties of the three-component Zr₄₇Cu₄₆Al₇ system are subjected to a molecular dynamics simulation in the temperature range T = 250–3000 K at a pressure p = 1.0 bar. The temperature dependences of the Wendt–Abraham parameter and the translation order parameter are used to determine the glass transition temperature in the Zr₄₇Cu₄₆Al₇ system, which is found to be T_c ≈ 750 K. It is found that the bulk amorphous Zr₄₇Cu₄₆Al₇ alloy contains localized regions with an ordered atomic structures. Cluster analysis of configuration simulation data reveals the existence of quasi-icosahedral clusters in amorphous metallic Zr–Cu–Al alloys. The spectral densities of time radial distribution functions of the longitudinal (C?_L(k, ω)) and transverse (C?_T(k, ω)) fluxes are calculated in a wide wavenumber range in order to study the mechanisms of formation of atomic collective excitations in the Zr₄₇Cu₄₆Al₇ system. It was found that a linear combination of three Gaussian functions is sufficient to reproduce the (C?_L(k, ω)) spectra, whereas at least four Gaussian contributions are necessary to exactly describe the (C?_T(k, ω)) spectra of the supercooled melt and the amorphous metallic alloy. It is shown that the collective atomic excitations in the equilibrium melt at T = 3000 K and in the amorphous metallic alloy at T = 250 K are characterized by two dispersion acoustic-like branches related with longitudinal and transverse polarizations.     

Vibrational and electronic properties of the amorphous systems Ni<Subscript>44</Subscript>Nb<Subscript>56</Subscript>, Ni<Subscript>62</Subscript>Nb<Subscript>38</Subscript>, and Cu<Subscript>33</Subscript>Zr<Subscript>67</Subscript> as derived from specific heat measurements

The specific heats of the amorphous systems Ni₄₄Nb₅₆, Ni₆₂Nb₃₈, and Cu₃₃Zr₆₇ were studied in the temperature range 3–273 K. The data obtained allow one to isolate the contribution due to atomic vibrations from the experimentally measured specific heat, to determine the density of electronic states at the Fermi level and the temperature dependence of the characteristic Debye parameter Θ over a broad temperature range, and to calculate a few frequency moments that characterize the vibrational spectrum. The information derived on the average characteristics of vibrational spectra is in good agreement with earlier data on inelastic neutron scattering. In transferring from Ni₄₄Nb₅₆ to Ni₆₂Nb₃₈, the density of electronic states at the Fermi level decreases and the characteristic vibrational frequencies increase. The density of electronic states at the Fermi level for Cu₃₃Zr₆₇ is close to that for Ni₆₂Nb₃₈. The characteristic frequencies of the vibrational spectrum of the Cu₃₃Zr₆₇ system are substantially lower (by 30%) than those of the Ni₄₄Nb₅₆ and Ni₆₂Nb₃₈ systems.     

Nanocrystallization of an amorphous Fe<Subscript>80</Subscript>B<Subscript>20</Subscript> alloy during severe plastic deformation

The structural evolution of an amorphous Fe₈₀B₂₀ alloy subjected to severe plastic deformation at room temperature or at 200°C was studied. Deformation leads to the formation of α-Fe nanocrystals in an amorphous phase. After room-temperature deformation, nanocrystals are localized in shear bands. After deformation at 200°C, the nanocrystal distribution over the alloy is more uniform. Possible causes of the crystallization of the amorphous phase during severe plastic deformation are discussed.     

Effect of plastic deformation on the electronic properties of the Cu<Subscript>60</Subscript>Pd<Subscript>40</Subscript> alloy

The effect of severe plastic deformation by torsion under Bridgman anvil pressure (SPDT) on the electrical, magnetic, and optical properties of the Cu₆₀Pd₄₀ alloy was studied. It is shown that, after the alloy is disordered, the Curie-Weiss constants of the paramagnetic component are changed insignificantly. In this case, the temperature-independent negative component of the magnetic susceptibility decreases more than fivefold. The electrical resistance and negative thermopower, on the contrary, increase severalfold as a result of SPDT. The character of the optical conductivity is discussed using the band structure calculation results.     

Phase transition in Pd<Subscript>40</Subscript>Ni<Subscript>10</Subscript>Cu<Subscript>30</Subscript>P<Subscript>20</Subscript> bulk metallic glass under HP &; HT

The phase transitions in Pd₄₀Ni₁₀Cu₃₀P₂₀ bulk metallic glass (BMG) have been studied under high pressure and high temperature (HP & HT) by X-ray diffaction measurements with synchrotron radiation source. We found that the BMG underwent a phase transitions of amorphous-crystalline-amorphous at 10 GPa upon heating. The parallel experiments were carried out at 7 GPa, while we did not observe the amorphous-crystalline-amorphous transitions by increasing temperature. Quenching the melted BMG at 7 GPa, it was found that the phase crystallized from the melt differed from the primary phase crystallized from the starting amorphous solid upon heating suggesting there existed a distinct mechanism in two cases.