Fluctuating local moments, itinerant electrons and the magnetocaloric effect: the compositional hypersensitivity of FeRh

We describe an ab-initio Disordered Local Moment Theory for materials with quenched static compositional disorder traversing first order magnetic phase transitions. It accounts quantitatively for metamagnetic changes and the magnetocaloric effect. For perfect stoichiometric B2-ordered FeRh, we calculate the transition temperature of the ferromagnetic-antiferromagnetic transition to be $T_t =$ 495K and a maximum isothermal entropy change in 2 Tesla of $|\Delta S|= 21.1$ J~K$^{-1}$~kg$^{-1}$. A large (40\%) component of $|\Delta S|$ is electronic. The transition results from a fine balance of competing electronic effects which is disturbed by small compositional changes - e.g. swapping just 2\% Fe of `defects' onto the Rh sublattice makes $T_t$ drop by 290K. This hypersensitivity explains the narrow compositional range of the transition and impurity doping effects.Comment: 11 pages, 4 figure

Effects of short-range order on the electronic structure of disordered metallic systems

For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential. However, as a single-site theory the KKR-CPA is unable to account for important environmental effects such as short-range order (SRO) in alloys and spin fluctuations in magnets, amongst others. Using the recently devised KKR-NLCPA (where NL stands for nonlocal), we show how to remedy this by presenting explicit calculations for the effects of SRO on the electronic structure of the bcc Cu_{50}Zn_{50} solid solution.Comment: 8 pages, 6 figures, Revised versio

Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications

We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa--Kohn--Rostoker multiple scattering theory and the coherent potential approximation allows to relate the orientational distribution of the spins to the electronic structure, thus a self-consistent treatment of the distribution is possible. We present applications for bulk bcc Fe, L1$_0$-FePt and FeRh ordered in the CsCl structure. The calculations for Fe show significant variation of the local moments with temperature, whereas according to the mean field treatment of the spin fluctuations the Curie temperature is overestimated. The magnetic anisotropy of FePt alloys is found to depend strongly on intermixing between nominally Fe and Pt layers, and it shows a power-law behavior as a function of magnetization for a broad range of chemical disorder. In case of FeRh we construct a lattice constant vs. temperature phase diagram and determine the phaseline of metamagnetic transitions based on self-consistent RDLM free energy curves.Comment: 11 pages, 8 figure

The onset of magnetic order in fcc-Fe films on Cu(100)

On the basis of a first-principles electronic structure theory of finite temperature metallic magnetism in layered materials, we investigate the onset of magnetic order in thin (2-8 layers) fcc-Fe films on Cu(100) substrates. The nature of this ordering is altered when the systems are capped with copper. Indeed we find an oscillatory dependence of the Curie temperatures as a function of Cu-cap thickness, in excellent agreement with experimental data. The thermally induced spin-fluctuations are treated within a mean-field disordered local moment (DLM) picture and give rise to layer-dependent `local exchange splittings' in the electronic structure even in the paramagnetic phase. These features determine the magnetic intra- and interlayer interactions which are strongly influenced by the presence and extent of the Cu cap.Comment: 13 pages, 3 figure

Non-Newtonian Mechanics

The classical motion of spinning particles can be described without employing Grassmann variables or Clifford algebras, but simply by generalizing the usual spinless theory. We only assume the invariance with respect to the Poincare' group; and only requiring the conservation of the linear and angular momenta we derive the zitterbewegung: namely the decomposition of the 4-velocity in the newtonian constant term p/m and in a non-newtonian time-oscillating spacelike term. Consequently, free classical particles do not obey, in general, the Principle of Inertia. Superluminal motions are also allowed, without violating Special Relativity, provided that the energy-momentum moves along the worldline of the center-of-mass. Moreover, a non-linear, non-constant relation holds between the time durations measured in different reference frames. Newtonian Mechanics is re-obtained as a particular case of the present theory: namely for spinless systems with no zitterbewegung. Introducing a Lagrangian containing also derivatives of the 4-velocity we get a new equation of the motion, actually a generalization of the Newton Law a=F/m. Requiring the rotational symmetry and the reparametrization invariance we derive the classical spin vector and the conserved scalar Hamiltonian, respectively. We derive also the classical Dirac spin and analyze the general solution of the Eulero-Lagrange equation for Dirac particles. The interesting case of spinning systems with zero intrinsic angular momentum is also studied.Comment: LaTeX; 27 page

Simulation of a finishing operation : milling of a turbine blade and influence of damping

Milling is used to create very complex geometries and thin parts, such as turbine blades. Irreversible geometric defects may appear during finishing operations when a high surface quality is expected. Relative vibrations between the tool and the workpiece must be as small as possible, while tool/workpiece interactions can be highly non-linear. A general virtual machining approach is presented and illustrated. It takes into account the relative motion and vibrations of the tool and the workpiece. Both deformations of the tool and the workpiece are taken into account. This allows predictive simulations in the time domain. As an example the effect of damping on the behavior during machining of one of the 56 blades of a turbine disk is analysed in order to illustrate the approach potential

Complex magnetism of lanthanide intermetallics unravelled

We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes disordered local moments and strong $f$-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with pressure of +1.5 K kbar$^{-1}$ for GdCd confirmed by our experimental measurements of +1.6 K kbar$^{-1}$. Moreover we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by non-collinear, canted magnetic order at low temperatures. Replacing 35\% of the Mg atoms with Zn removes this transition in excellent agreement with longstanding experimental data.Comment: 11 pages, 4 figure

Temperature dependent magnetic anisotropy in metallic magnets from an ab-initio electronic structure theory: L1_0-ordered FePt

On the basis of a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy, K, with magnetisation, M, in metallic ferromagnets. We apply the theory to the high magnetic anisotropy material, L1_0-ordered FePt, and find its uniaxial K consistent with a magnetic easy axis perpendicular to the Fe/Pt layering for all M and to be proportional to M^2 for a broad range of values of M. For small M, near the Curie temperature, the calculations pick out the easy axis for the onset of magnetic order. Our results are in good agreement with recent experimental measurements on this important magnetic material.Comment: 4 pages, 2 figure

Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi

The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We perform two sets of linear-response calculations: one in which the paramagnetic state is modelled within the disordered local moment picture, and one in which systems are modelled in a magnetically ordered state, which is ferrimagnetic for the alloys considered in this work. We show that the treatment of magnetism can have significant impact both on the predicted temperature of atomic ordering and also the nature of atomic order itself. In CrCoNi, we find that the nature of atomic order changes from being $\mathrm{L}1_2$-like when modelled in the paramagnetic state to MoPt$_2$-like when modelled assuming the system has magnetically ordered. In CrFeCoNi, atomic correlations between Fe and the other elements present are dramatically strengthened when we switch from treating the system as magnetically disordered to magnetically ordered. Our results show it is necessary to consider the magnetic state when modelling multicomponent alloys containing mid- to late-$3d$ elements. Further, we suggest that there may be high-entropy alloy compositions containing $3d$ transition metals that will exhibit specific atomic short-range order when thermally treated in an applied magnetic field. This has the potential to provide a route for tuning physical and mechanical properties in this class of materials.Comment: 26 pages, 4 figures, 2 table

Anaerobic work capacity in cycling: the effect of computational method

Purpose To compare the anaerobic work capacity (AnWC, i.e., attributable anaerobic mechanical work) assessed using four diferent approaches/models applied to time-trial (TT) cycle-ergometry exercise. Methods Fifteen male cyclists completed a 7×4-min submaximal protocol and a 3-min all-out TT (TTAO). Linear relationships between power output (PO) and submaximal metabolic rate were constructed to estimate TT-specifc gross efciency (GE) and AnWC, using either a measured resting metabolic rate as a Y-intercept (7+ YLIN) or no measured Y-intercept (7-YLIN). In addition, GE of the last submaximal bout (GELAST) was used to estimate AnWC, and critical power (CP) from TTAO (CP3´AO) was used to estimate mechanical work above CP (W’, i.e., “AnWC”). Results Average PO during TTAO was 5.43±0.30 and CP was 4.48±0.23 W∙kg−1. The TT-associated GE values were~22.0% for both 7+ YLIN and 7-YLIN and~21.1% for GELAST (both P<0.001). The AnWC were 269±60, 272±55, 299±61, and 196±52 J∙kg−1 for the 7+ YLIN, 7-YLIN, GELAST, and CP3´AO models, respectively (7+ YLIN and 7-YLIN versus GELAST, both PLIN, 7-YLIN, and GELAST versus CP3´AO, all PLIN, 7-YLIN, and GELAST, typical errors in AnWC values ranged from 7 to 11 J∙kg−1, whereas 7+ YLIN, 7-YLIN, and GELAST versus CP3´AO revealed typical errors of 55–59 J∙kg−1. Conclusion These fndings demonstrate a substantial disagreement in AnWC between CP3´AO and the other models. The 7+ YLIN and 7-YLIN generated 10% lower AnWC values than the GELAST model, whereas 7+ YLIN and 7-YLIN generated similar values of AnWC