Related papers: Solubility in Zr-Nb alloys from first-principles
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized…
Half-Heusler (HH) phases (space group F43m, Clb) are increasingly gaining attention as promising thermoelectric materials in view of their thermal stability, scalability, and environmental benignity as well as efficient power output. Until…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
The thermal emissivity spectrum in the mid infrared range (3 to 21 $\mu$m) as well as its dependence on temperature between 225 and 320 $^{\circ}$C has been obtained for the Mg-51%Zn (weight %) eutectic alloy, a candidate for thermal…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
By using quantitative information about the radiation diffuse-scattering intensity of the disordered f.c.c. substitutional alloy the Fourier component of mixing energies of atoms may be estimated. We have to use the measurement data of the…
Cu${}_{50-x}$Zr${}_{x}$ (x = 50, 54, 60 and 66.6) polycrystalline alloys were prepared by arc-melting. The crystal structure of the ingots has been examined by X-ray diffraction. Non-equilibrium martensitic phases with monoclinic structure…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…
The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc-Fe. First of all, the ground state properties of the…
We present a first principle study of new class of high-$T_c$ half-heusler ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic properties are investigated through the calculation of the electronic structure, equilibrium…
Alloys expand or contract as concentrations change, and the resulting relationship between atomic volume and alloy content is an important property of the solid. While a well-known approximation posits that the atomic volume varies linearly…
Zinc alloys have emerged as promising candidates for biodegradable materials due to their remarkable biocompatibility and favorable mechanical characteristics. The incorporation of alloying elements plays an essential role in advancing the…
We present a finite-temperature density functional theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell…
We present an embedded-atom-method (EAM) model that is specifically designed to accurately describe vibrations in bcc alkali metals. Using this model, we study bulk vibrational structure of Li, Na, K, and Rb when configured in bcc and the…
The influence of Zr additions (in the form of ZrH2 particles) on the microstructure and mechanical properties of IN718 Ni-based superalloy manufactured by selective laser melting was explored. Fully dense alloys could be obtained by careful…
In a study of the influence of ZrB2 additions on the irreversibility field, Birr and the upper critical field Bc2, bulk samples with 7.5 at. % ZrB2 additions were made by a powder milling and compaction technique. These samples were then…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in…
The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord…