Related papers: The Fe-N system: crystal structure prediction, pha…
We investigated the influence of doping antiferromagnetic MnN in polycrystalline MnN/CoFe exchange bias systems, showing high exchange bias of up to 1800 Oe at room temperature. The thermal stability of those systems is limited by nitrogen…
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…
In this work, the evolution of nanomechanical properties was studied systematically as a function of temperature, chemical, and microstructural complexity of different Fe-based alloys. Experiments were performed at different temperatures…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…
Motivated by frequently reported deviations from stoichiometry in cubic transition metal nitride (TMNx) thin films, the effect of N-vacancy concentration on the elastic properties of cubic TiNx, ZrNx, VNx, NbNx, and MoNx (0.72<x<1.00) is…
Kamihara and coworkers' report of superconductivity at Tc = 26 K in fluorine-doped LaFeAsO inspired a worldwide effort to understand the nature of the superconductivity in this new class of compounds. These iron pnictide and chalcogenide…
A series of first principles calculations have been carried out in order to discuss electronic structure, phonon dynamics, structural instabilities and the nature of martensitic transformations of the Heusler alloys Ni$_2$Mn(Ga, Ge, Al) and…
Research over the years has shown that the formation of the Fe$_3$Si phase in FINEMET (Fe-Si-Nb-B-Cu) alloys leads to superior soft magnetic properties. In this work, we use a CALPHAD approach to derive Fe-Si phase diagrams to identify the…
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…
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 investigate the effects of Fe and Co substitutions on the phase stability of the martensitic phase, mechanical, electronic and magnetic properties of magnetic shape memory system Mn$_{2}$NiGa by first-principles Density functional…
The mechanical performance and microstructures of a CoCrNi medium-entropy alloy (MEA) and NCoCrNi, alloyed with 0.5at% N, after high pressure torsion (HPT) and subsequent annealing treatments in a temperature range of 150-1000 {\deg}C were…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…
The present work reports on the new soft ferromagnetic Heusler phases Fe2NiGe, Fe2CuGa, and Fe2CuAl, which in previous theoretical studies have been predicted to exist in a tetragonal regular Heusler structure. Together with the known…
We have investigated the detailed magnetic structure of a Fe-doped MnNiGe alloy of nominal composition MnNi$_{0.75}$Fe$_{0.25}$Ge by ambient and high pressure (6 kbar) neutron powder diffraction study. The alloy undergoes a martensitic…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…