相关论文: Hybrid ab initio method for examining thermal prop…

The structural and magnetic properties of Fe$_{1-x}$Ni$_x$~($x$ = 0.32, 0.36, 0.40, 0.50) alloys have been investigated using synchrotron based x-ray diffraction (XRD) technique with x-rays of wavelength 0.63658 \AA\ down to 50 K…

The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…

Certain alloys of iron and nickel (so-called 'Invar' alloys) exhibit almost no thermal expansion over a wide range of temperature. It is clear that this is the result of an anomalous contraction upon heating which counteracts the normal…

Thermal lattice expansion of the Invar Fe65Ni35 alloy is investigated in first-principles calculations using the spin-wave method, which is generalized here for the ferromagnetic state with short range order. It is shown that magnetic…

The Invar effect in ferromagnetic Fe-Ni, Fe-Pt, and Fe-Pd alloys is investigated theoretically by means of a computationally efficient scheme. The procedure can be divided into two stages: study of magnetism and calculations of structural…

Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…

The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…

The Fe$_{0.64}$Ni$_{0.36}$ alloy exhibits an anomalously low thermal expansion at ambient conditions, an effect that is known as the invar effect. Other Fe$_{x}$Ni$_{1-x}$ alloys do not exhibit this effect at ambient conditions but upon…

A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…

Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…

We investigate the ground state properties of Invar alloys via detailed study of the electronic structure of Fe$_{1-x}$Ni$_x$ alloys ($x$ = 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.9) employing $x$-ray photoelectron spectroscopy (XPS). While all the…

The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…

Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…

Fe$_2$P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the…

We investigate detailed lattice dynamics of copper halides CuX (X=Cl, Br, I) using neutron inelastic scattering measurements and ab-initio calculations aimed at a comparative study of their thermal expansion behavior. We identify the low…

We have performed an ab initio study of the thermodynamical properties of rare-earth-magnesium intermetallic compounds MgRE (RE=Y, Dy, Pr, Tb) with CsCl-type B2-type structures. The calculations have been carried out the density functional…

Alternating (AC) magnetic fields can induce not only an alternating magnetization in materials, but also an alternating temperature via the magnetocaloric effect. The latter effect is typically neglected when performing AC susceptibility…

Topologically nontrivial electronic states can give rise to novel anomalous Hall effects. The potential appearance of these effects at room temperature holds promise for their application in magnetic sensing, spintronics, and energy…

The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are…

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…