It is well established that single crystals of B2-structured Fe-Al change from paramagnetic to ferromagnetic upon plastic deformation. This strain-induced ferromagnetism arises mostly from Fe atoms which have three or more like nearest neighbours in antiphase-boundary tubes. Such Fe atoms carry magnetic moments according to their local environment. In this study, the saturation magnetizations, M S , of cold-rolled Fe-34 at.% Al, Fe-40 at.% Al and Fe-43 at.% Al single crystals were measured in a vibrating-sample magnetometer from 77 K to (...) room temperature and transmission electron microscopy was used to confirm the presence of APB tubes. After magnetic measurements, rolled single crystals were heated in a differential scanning calorimeter at 20 K min m 1 to 973 K and the enthalpy associated with the removal of the APB tubes measured. From the enthalpy measurement, the APB tube density and the number of Fe NNs were estimated. Hence, the M S values at 0 K were calculated. These were in good agreement with the experimentally determined values. (shrink)

An equation proposed by Levy, Perdew and Sahni (Phys. Rev. A 30:2745, 1984) is an orbital-free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how this equation could be extended to yield a formulation for a general fermionic distribution of charge and spin. This analysis starts at the level of single electrons and with the question, how spin actually comes into a charge distribution in a non-relativistic model. To (...) this end we present a space-time model of extended electrons, which is formulated in terms of geometric algebra. Wave properties of the electron are referred to mass density oscillations. We provide a comprehensive and non-statistical interpretation of wavefunctions, referring them to mass density components and internal field components. It is shown that these wavefunctions comply with the Schrödinger equation, for the free electron as well as for the electron in electrostatic and vector potentials. Spin-properties of the electron are referred to intrinsic field components and it is established that a measurement of spin in an external field yields exactly two possible results. However, it is also established that the spin of free electrons is isotropic, and that spin-dynamics of single electrons can be described by a modified Landau-Lifshitz equation. The model agrees with the results of standard theory concerning the hydrogen atom. Finally, we analyze many-electron systems and derive a set of coupled equations suitable to characterize the system without any reference to single electron states. The model is expected to have the greatest impact in condensed matter theory, where it allows to describe an N-electron system by a many-electron wavefunction Ψ of four, instead of 3N variables. The many-body aspect of a system is in this case encoded in a bivector potential. (shrink)

In this article I examine several related views expressed by Robin Hendry concerning molecular structure, emergence and chemical bonding. There is a long-standing problem in the philosophy of chemistry arising from the fact that molecular structure cannot be strictly derived from quantum mechanics. Two or more compounds which share a molecular formula, but which differ with respect to their structures, have identical Hamiltonian operators within the quantum mechanical formalism. As a consequence, the properties of all such isomers yield (...) precisely the same calculated quantities such as their energies, dipole moments etc. The only means through which the difference between the isomers can be recovered is to build their structures into the quantum mechanical calculations, something that is carried out by the application of the Born-Oppenheimer approximation. Consequently, it has been argued by many authors that molecular structure is written in ‘by hand’ rather than derived. Robin Hendry is one such author, but he goes a great deal further by proposing that this situation implies the existence of emergence and downward causation. In the current article I argue that there are alternative explanations which render emergence and downward causation redundant. Such an alternative lies in the notion of quantum decoherence and the appeal to work in the foundations of physics, which posits that the various isomers exist as a superposition until their wavefunctions are collapsed either by observation or by interacting with their environment. Hendry also alludes to a debate among chemists as to whether chemical bonds are real or not, in the sense of directional connections between two or more nuclei in any given molecule. I reject this view and propose that the structural and energetic views of chemical bonding, that have been discussed by some philosophers of chemistry including Hendry, do not refer to any essential ontological differences. I agree that chemists view bonding in a more realistic fashion and may consider bonds to be in some senses real, while physicists may consider bonding in more abstract energetic terms. However, I do not believe that such differences in scientific practice and attitudes should be considered to offer a window as to the ontological status of bonding or whether bonding is real. Finally, I discuss the kinetic energy school of chemical bonding which would seem to challenge any notion of bonds as directional entities, since bonding is no longer regarded as being primarily due to the build-up of electron density between nuclei. (shrink)

The electronic and muonic hydrogen energy levels are calculated very accurately [1] in Quantum Electrodynamics (QED) by coupling the Dirac Equation four vector (c ,mc2) current covariantly with the external electromagnetic (EM) field four vector in QED’s Interactive Representation (IR). The c -Non Exclusion Principle(c -NEP) states that, if one accepts c as the electron/muon velocity operator because of the very accurate hydrogen energy levels calculated, the one must also accept the resulting electron/muon internal spatial and time coordinate operators (...) (ISaTCO) derived directly from c without any assumptions. This paper does not change any of the accurate QED calculations of hydrogen’s energy levels, given the simplistic model of the proton used in these calculations [1]. The Proton Radius Puzzle [2, 3] may indicate that new physics is necessary beyond the Standard Model (SM), and this paper describes the bizarre, and very different, situation when the electron and muon are located “inside” the spatially extended proton with their Centers of Charge (CoCs) orbiting the proton at the speed of light in S energy states. The electron/muon center of charge (CoC) is a structureless point that vibrates rapidly in its inseparable, non-random vacuum whose geometry and time structure are defined by the electron/muon ISaTCO discrete geometry. The electron/muon self mass becomes finite in a natural way due to the ISaTCOs cutting off high virtual photon energies in the photon propagator. The Dirac-Maxwell-Wilson (DMW) Equations are derived from the ISaTCO for the EM fields of an electron/muon, and the electron/muon “look” like point particles in far field scattering experiments in the same way the electric field from a sphere with evenly distributed charge “e” “looks” like a point with the same charge in the far field (Gauss Law). The electron’s/muon’s three fluctuating CoC internal spatial coordinate operators have eight possible eigenvalues [4, 5, 6] that fall on a spherical shell centered on the electron’s CoM with radius in the rest frame. The electron/muon internal time operator is discrete, describes the rapid virtual electron/positron pair production and annihilation. The ISaTCO together create a current that produce spin and magnetic moment operators, and the electron and muon no longer have “intrinsic” properties since the ISaTCO kinematics define spin and magnetic moment properties. (shrink)

In this article I examine several related views expressed by Robin Hendry concerning molecular structure, emergence and chemical bonding. There is a long-standing problem in the philosophy of chemistry arising from the fact that molecular structure cannot be strictly derived from quantum mechanics. Two or more compounds which share a molecular formula, but which differ with respect to their structures, have identical Hamiltonian operators within the quantum mechanical formalism. As a consequence, the properties of all such isomers yield (...) precisely the same calculated quantities such as their energies, dipole moments etc. The only means through which the difference between the isomers can be recovered is to build their structures into the quantum mechanical calculations, something that is carried out by the application of the Born-Oppenheimer approximation. Consequently, it has been argued by many authors that molecular structure is written in ‘by hand’ rather than derived. Robin Hendry is one such author, but he goes a great deal further by proposing that this situation implies the existence of emergence and downward causation. In the current article I argue that there are alternative explanations which render emergence and downward causation redundant. Such an alternative lies in the notion of quantum decoherence and the appeal to work in the foundations of physics, which posits that the various isomers exist as a superposition until their wavefunctions are collapsed either by observation or by interacting with their environment.Hendry also alludes to a debate among chemists as to whether chemical bonds are real or not, in the sense of directional connections between two or more nuclei in any given molecule. I reject this view and propose that the structural and energetic views of chemical bonding, that have been discussed by some philosophers of chemistry including Hendry, do not refer to any essential ontological differences. I agree that chemists view bonding in a more realistic fashion and may consider bonds to be in some senses real, while physicists may consider bonding in more abstract energetic terms. However, I do not believe that such differences in scientific practice and attitudes should be considered to offer a window as to the ontological status of bonding or whether bonding is real. Finally, I discuss the kinetic energy school of chemical bonding which would seem to challenge any notion of bonds as directional entities, since bonding is no longer regarded as being primarily due to the build-up of electron density between nuclei. (shrink)

A macroscopic realization of the peculiar virtual particles is presented. The classical Helmholtz and the Schrödinger equations are differential equations of the same mathematical structure. The solutions with an imaginary wave number are called evanescent modes in the case of elastic and electromagnetic fields. In the case of non-relativistic quantum mechanical fields they are called tunneling solutions. The imaginary wave numbers point to strange consequences: The waves are non-local, they are not observable, and they are described as virtual particles. (...) During the last two decades QED calculations of the solutions with an imaginary wave number have been experimentally confirmed for phonons, photons, and electrons. The experimental proofs of the predictions of non-relativistic quantum mechanics and the Wigner phase time approach for the elastic, electromagnetic and Schrödinger fields will be presented in this article. The results are zero time in the barrier and an interaction time (i.e. a phase shift) at the barrier interfaces. The measured tunneling time scales approximately inversely with the particle energy. Actually, the tunneling time is given only by the barrier boundary interaction time, as zero time is spent inside a barrier. (shrink)

This article uses the methods of citation and network analysis to map the global structure of the intellectual field and its development over time. Through the case study of Mersenne's, Oldenburg's and Darwin's correspondences, we show how looking at letters as a corpus of data can provide a global representation of the evolving conversation going on in the Republic of Letters and in intellectual and scientific fields. Aggregating general correspondences in electronic format offers a global portrait of the (...) evolving composition of the intellectual and scientific scene, its changing foci of interests and the fortune of the intellectual discussions as expressed in cited persons in the letters. Such tools help replace a purely metaphoric use of the term “network” by a visible map of the intellectual relations between people on which well defined calculations of the centrality of the positions of different actors can be made as well as their evolution over time. These techniques provide welcome additions to the tool kit of scholars in an age where the computer and the web offer new ways of mapping and mining the rich store of information contained in intellectual correspondences. ☆ I would like to thank Alain Couillard for the production of the figures and Vincent Larivière and the anonymous referees of the journal for useful comments and suggestions on an earlier version of this paper. Thanks also to the many comments received over the last 10 years as I presented preliminary results of this research at the REHSEIS research center of Université of Paris VII in 1999, the Dibner Institute for the History of Science and Technology at MIT in 2000, at Pietro Corsi's seminar at Oxford University in 2007 and at the History Department of Ottawa University in 2010. (shrink)

Robin Hendry has presented an account of two equally valid ways of understanding the nature of chemical bonding, consisting of what the terms the structural and the energetic views respectively. In response, Weisberg has issued a “challenge to the structural view”, thus implying that the energetic view is the more correct of the two conceptions. In doing so Weisberg identifies the delocalization of electrons as the one robust feature that underlies the increasingly accurate quantum mechanical calculations starting with the (...) Heitler-London method and moving on to such approaches as the valence bond and molecular orbital theories of chemical bonding. The present article provides a critical evaluation of Weisberg’s article and concludes that he fails to characterize the nature of chemical bonding in several respects. I claim that Hendry’s structural and energetic views remain as equally viable ways of understanding chemical bonding. Whereas the structural view is more appropriate for chemists, the energetic view is preferable to physicists. Neither view is more correct unless one subscribes to the naively reductionist view of considering that the more physical energetic view is the more correct one. (shrink)

It is argued that some elusive “entropic” characteristics of chemical bonds, e.g., bond multiplicities (orders), which connect the bonded atoms in molecules, can be probed using quantities and techniques of Information Theory (IT). This complementary perspective increases our insight and understanding of the molecular electronic structure. The specific IT tools for detecting effects of chemical bonds and predicting their entropic multiplicities in molecules are summarized. Alternative information densities, including measures of the local entropy deficiency or its displacement relative (...) to the system atomic promolecule, and the nonadditive Fisher information in the atomic orbital resolution(called contragradience) are used to diagnose the bonding patterns in illustrative diatomic and polyatomic molecules. The elements of the orbital communication theory of the chemical bond are briefly summarized and illustrated for the simplest case of the two-orbital model. The information-cascade perspective also suggests a novel, indirect mechanism of the orbital interactions in molecular systems, through “bridges” (orbital intermediates), in addition to the familiar direct chemical bonds realized through “space”, as a result of the orbital constructive interference in the subspace of the occupied molecular orbitals. Some implications of these two sources of chemical bonds in propellanes, π-electron systems and polymers are examined. The current–density concept associated with the wave-function phase is introduced and the relevant phase-continuity equation is discussed. For the first time, the quantum generalizations of the classical measures of the information content, functionals of the probability distribution alone, are introduced to distinguish systems with the same electron density, but differing in their current(phase) composition. The corresponding information/entropy sources are identified in the associated continuity equations. (shrink)

A molecular dynamics (MD) approach which determines automatically the complex magnetic structures in itinerant electron systems is applied to Fe-Cr alloys with use of 250 atoms in a MD unit cell (5×5×5 bcc lattice). It is demonstrated that the Fe-Cr alloys show various complex magnetic structures due to competing interactions: the collinear ferromagnetism (F) of matrix Fe with antiparallel Cr moments beyond 80 at.% Fe, the coexistence of non-collinear structure of Cr and collinear F of Fe between 50 and (...) 75 at.% Fe, the coexistence of broken antiferromagnetism (AF) of Cr and the F of Fe between 25 and 45 at.% Fe, the coexistence of F of Fe and antiferromagnetic long-range order of Cr around 20 at.% Fe, the AF of Cr matrix with non-collinear Fe moments (spin-glass like structure) between 5 and 15 at.% Fe, and the AF below 5 at.% Fe. In the concentration region between 5 and 20 at.% Fe, ferromagnetic Fe pairs which are stabilized with different amplitudes of local moments are found. The magnetic phase diagram and calculated magnetic moments are shown to be consistent with the neutron, Mössbauer, and photoemission experiments. (shrink)

The relevance of exchange effects for the stability of superheavy nuclei is examined within a linear QHD-II model by comparing Hartree-Fock with meanfield results. To allow a scan of the complete superheavy regime the recently developed local density approximation (LDA) for the exchange potential is employed for the Hartree-Fock level calculations. It turns out that, while many nuclear properties obtained with the LDA approach differ significantly from the corresponding mean-field results, the predictions of the two methods for shell closures (...) are very similar. Furthermore, a comparison with a nonlinear variant of QHD-II shows that many nuclear properties obtained with the LDA in the framework of linear QHD-II are somewhere in-between the corresponding linear and nonlinear mean-field results. This indicates that the LDA exchange partially includes nonlinear contributions, which supports the interpretation of the meson self-coupling as a parametrization of many-body effects. (shrink)