相关论文: The Fe-N system: crystal structure prediction, pha…
Excellent high-temperature mechanical properties of Ni-based single crystal superalloys (NSCSs) are attributed to the yield strength anomaly of Ni$_{3}$Al that is intimately related to generalized stacking fault energies (GSFEs). Therefore,…
We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline…
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic elements that can be explored to synthesize materials that…
Oxygen solubility in solid iron is extremely low, even at high pressures and temperatures. Thus far, no Fe-O compounds between Fe and FeO endmembers have been reported experimentally. We observed chemical reactions of Fe with FeO or…
Ternary transition-metal nitrides with layered crystal structures host anisotropic bonding and reduced dimensionality that may enable unconventional electronic and magnetic behavior. Yet, synthesis of such nitride thin films remains…
The porous titanium nickelide is very popular in various industries due to unique combination of physical and mechanical properties such as shape memory effect, high corrosion resistance, and biocompatibility. The non-equilibrium molecular…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
A first-principles formalism is employed to investigate the interaction of iron oxide (FeO) with a boron nitride (BN) nanotube. The stable structure of the FeO-nanotube has Fe atoms binding N atoms, with bond length of roughly $\sim$2.1…
We constrast the dynamics in model unentangled polymer melts of chains of three different stiffnesses: flexible, intermediate, and rodlike. Flexible and rodlike chains, which readily solidify into close-packed crystals (respectively with…
Fermi level engineering and mechanical properties evolution in high entropy carbides are investigated by theoretical and experimental means. Massive elemental diversity in high entropy ceramics broadens the compositional space but imposes…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Ultrafine-grained aluminum alloys offer interesting multifunctional properties with a combination of high strength, low electrical resistivity, and low density. However, due to thermally induced grain coarsening, they typically suffer from…
This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show…
This paper studies the stability of velocity-pressure mixed approximations of the Stokes problem when different finite element (FE) spaces for each component of the velocity field are considered. We consider some new combinations of…
Thin films of iron and permalloy Ni80Fe20 were prepared using an Ar+N2 mixture with magnetron sputtering technique at ambient temperature. The nitrogen partial pressure, during sputtering process was varied in the range of 0 to 100%,…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…
The ultrathin one-dimensional sp3 diamond nanothreads (NTHs), as successfully synthesised recently, have greatly augmented the interests from the carbon community. In principle, there can exist different stable NTH structures. In this work,…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…