相关论文: The Fe-N system: crystal structure prediction, pha…

Magnetization, susceptibility, specific heat, resistivity, neutron and x-ray diffraction have been used to characterize the properties of single crystalline CaFe2-xNixAs2 as a function of Ni doping for x varying from 0 to 0.1. The combined…

We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…

Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…

This paper is devoted to experimental characterisation of linear thermal expansion coefficient (LTEC) and mechanical characteristics of the laser deposited Cu-Fe system multilayer functionally graded (FG) structures and binary Cu-Fe alloys,…

The transport properties (electrical resistivity, thermal conductivity, and viscosity) of iron-hydrogen alloys are of great significance in the stability and evolution of planetary magnetic fields. Here, we investigate the thermal transport…

Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…

Nanometric solid solution alloys are utilized in a broad range of fields, including catalysis, energy storage, medical application, and sensor technology. Unfortunately, the synthesis of these alloys becomes increasingly challenging as the…

High-temperature superconductivity in Fe-based pnictides and chalcogenides has been one of the most significant recent discoveries in condensed matter physics and has attracted remarkable attention in the last decade. These materials are…

The structural and dynamical properties of FePt nanoparticles were studied within the density functional theory. The effect of size and chemical composition on dynamical stability of nanoparticles was investigated for the cuboctahedral and…

We studied solid solution effects on the mechanical properties of nanocrystalline (NC) $\mathrm{Pd}_{\mathrm{100-x}} \mathrm{Au}_{\mathrm{x}}$ alloys ($0 \leq \mathrm{x} < 50 \mathrm{at.\%}$) at the low end of the nanoscale. Concentration…

We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…

Woven shell structures are beneficial for applications requiring lightweight, damage resilience, and design tunability, such as in wearable devices, soft robotics, and aerospace systems. A fundamental component of woven structures is the…

Understanding the mechanisms of plasticity in structural steels is essential for the operation of next-generation fusion reactors. Elemental composition, particularly the amount of Cr present, and irradiation can have separate and…

Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…

The mechanical properties are essential for structural materials. The analyzed 360 data on four mechanical properties of steels, viz. fatigue strength, tensile strength, fracture strength, and hardness, are selected from the NIMS database,…

We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…

In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…

Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…

The mechanical properties of the stoichiometric B2 $\beta$-phase of NiAl are well established, however the effect of off-stoichiometric composition on the fracture toughness has not yet been systematically studied over the entire…