Strained tetragonal states and Bain paths in metals

Paths of tetragonal states between two phases of a material, such as bcc and fcc, are called Bain paths. Two simple Bain paths can be defined in terms of special imposed stresses, one of which applies directly to strained epitaxial films. Each path goes far into the range of nonlinear elasticity and reaches a range of structural parameters in which the structure is inherently unstable. In this paper we identify and analyze the general properties of these paths by density functional theory. Special examples include vanadium, cobalt and copper, and the epitaxial path is used to identify an epitaxial film as related uniquely to a bulk phase.Comment: RevTeX, 4 pages, 4 figures, submitted to Phys. Rev. Let

Effects of anharmonic strain on phase stability of epitaxial films and superlattices: applications to noble metals

Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic effects due to large lattice mismatch, beyond the reach of the harmonic elasticity theory, are found to be very important in Cu/Au (lattice mismatch 12%), Cu/Ag (12%) and Ni/Au (15%). We find that is the elastically soft direction for biaxial expansion of Cu and Ni, but it is for large biaxial compression of Cu, Ag, and Au. The stability of superlattices is discussed in terms of the coherency strain and interfacial energies. We find that in phase-separating systems such as Cu-Ag the superlattice formation energies decrease with superlattice period, and the interfacial energy is positive. Superlattices are formed easiest on (001) and hardest on (111) substrates. For ordering systems, such as Cu-Au and Ag-Au, the formation energy of superlattices increases with period, and interfacial energies are negative. These superlattices are formed easiest on (001) or (110) and hardest on (111) substrates. For Ni-Au we find a hybrid behavior: superlattices along and like in phase-separating systems, while for they behave like in ordering systems. Finally, recent experimental results on epitaxial stabilization of disordered Ni-Au and Cu-Ag alloys, immiscible in the bulk form, are explained in terms of destabilization of the phase separated state due to lattice mismatch between the substrate and constituents.Comment: RevTeX galley format, 16 pages, includes 9 EPS figures, to appear in Physical Review

The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics

A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the impact of lattice vibrations on phase stability indicates that this effect can be substantial. Typical vibrational entropy differences between phases are of the order of 0.1 to 0.2 k_B/atom, which is comparable to the typical values of configurational entropy differences in binary alloys (at most 0.693 k_B/atom). This paper describes the basic formalism underlying ab initio phase diagram calculations, along with the generalization required to account for lattice vibrations. We overview the various techniques allowing the theoretical calculation and the experimental determination of phonon dispersion curves and related thermodynamic quantities, such as vibrational entropy or free energy. A clear picture of the origin of vibrational entropy differences between phases in an alloy system is presented that goes beyond the traditional bond counting and volume change arguments. Vibrational entropy change can be attributed to the changes in chemical bond stiffness associated with the changes in bond length that take place during a phase transformation. This so-called ``bond stiffness vs. bond length'' interpretation both summarizes the key phenomenon driving vibrational entropy changes and provides a practical tool to model them.Comment: Submitted to Reviews of Modern Physics 44 pages, 6 figure

FERMI&Elettra Accelerator Technical Optimization FinalReport

This report describes the accelerator physics aspects, theengineering considerations and the choice of parameters that led to theaccelerator design of the FERMI Free-Electron-Laser. The accelerator(also called the "electron beam delivery system") covers the region fromthe exit of the injector to the entrance of the first FEL undulator. Theconsiderations that led to the proposed configuration were made on thebasis of a study that explored various options and performance limits.This work follows previous studies of x-ray FEL facilities (SLAC LCLS[1], DESY XFEL [2], PAL XFEL [3], MIT [4], BESSY FEL[5], LBNL LUX [6],Daresbury 4GLS [7]) and integrates many of the ideas that were developedthere. Several issues specific to harmonic cascade FELs, and that had notyet been comprehensively studied, were also encountered and tackled. Aparticularly difficult issue was the need to meet the requirement forhigh peak current and small slice energy spread, as the specification forthe ratio of these two parameters (that defines the peak brightness ofthe electron beam) is almost a factor of two higher than that of theLCLS's SASE FEL. Another challenging aspect was the demand to produce anelectron beam with as uniform as possible peak current and energydistributions along the bunch, a condition that was met by introducingnovel beam dynamics techniques. Part of the challenge was due to the factthat there were no readily available computational tools to carry outreliable calculations, and these had to be developed. Most of theinformation reported in this study is available in the form of scientificpublications, and is partly reproduced here for the convenience of thereader

Scaling and Crossover in the Large-N Model for Growth Kinetics

The dependence of the scaling properties of the structure factor on space dimensionality, range of interaction, initial and final conditions, presence or absence of a conservation law is analysed in the framework of the large-N model for growth kinetics. The variety of asymptotic behaviours is quite rich, including standard scaling, multiscaling and a mixture of the two. The different scaling properties obtained as the parameters are varied are controlled by a structure of fixed points with their domains of attraction. Crossovers arising from the competition between distinct fixed points are explicitely obtained. Temperature fluctuations below the critical temperature are not found to be irrelevant when the order parameter is conserved. The model is solved by integration of the equation of motion for the structure factor and by a renormalization group approach.Comment: 48 pages with 6 figures available upon request, plain LaTe

FERMI@Elettra: A Seeded Harmonic Cascade FEL for EUV and Soft X-Rays

We describe the machine layout and major performance parameters for the FERMI FEL project funded for construction at Sincrotrone Trieste, Italy, within the next five years. The project will be the first user facility based on seeded harmonic cascade FEL's, providing controlled, high peak-power pulses. With a high-brightness rf photocathode gun, and using the existing 1.2 GeV S-band linac, the facility will provide tunable output over a range from {approx}100 nm to {approx}10 nm, with pulse duration from 40 fs to {approx} 1ps, peak power {approx}GW, and with fully variable output polarization. Initially, two FEL cascades are planned; a single-stage harmonic generation to operate > 40 nm, and a two-stage cascade operating from {approx}40 nm to {approx}10 nm or shorter wavelength. The output is spatially and temporally coherent, with peak power in the GW range. Lasers provide modulation to the electron beam, as well as driving the photocathode and other systems, and the facility will integrate laser systems with the accelerator infrastructure, including a state-of-the-art optical timing system providing synchronization of rf signals, lasers, and x-ray pulses. Major systems and overall facility layout are described, and key performance parameters summarized

A compact and cost-effective hard X-ray free-electron laser driven by a high-brightness and low-energy electron beam

We present the first lasing results of SwissFEL, a hard X-ray free-electron laser (FEL) that recently came into operation at the Paul Scherrer Institute in Switzerland. SwissFEL is a very stable, compact and cost-effective X-ray FEL facility driven by a low-energy and ultra-low-emittance electron beam travelling through short-period undulators. It delivers stable hard X-ray FEL radiation at 1-Å wavelength with pulse energies of more than 500 μJ, pulse durations of ~30 fs (root mean square) and spectral bandwidth below the per-mil level. Using special configurations, we have produced pulses shorter than 1 fs and, in a different set-up, broadband radiation with an unprecedented bandwidth of ~2%. The extremely small emittance demonstrated at SwissFEL paves the way for even more compact and affordable hard X-ray FELs, potentially boosting the number of facilities worldwide and thereby expanding the population of the scientific community that has access to X-ray FEL radiation