相关论文: The energetic and structural properties of bcc NiC…

We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…

Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…

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…

By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…

Structural characterization of nanoscale-two-metal-phase systems, which exhibit partial, complete, or no mixing when co-sputtered with a few percent of a minority element, is extremely challenging. Co-sputtering two metals at room…

In this work we revisit vast amount of existing data on physical properties of Ti-Zr-Nb-(Cu,Ni,Co) glassy alloys over a broad range of concentrations (from the high entropy range to that of conventional Cu-, Ni- or Co-rich alloys). By using…

We provide a systematic analysis of finite-temperature magnetic properties of random alloys Fe$_x$Ni$_{1-x}$ with the face-centered-cubic structure over a broad concentration range $x$. By means of the spin-polarized relativistic…

Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…

The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…

Within the family of cubic YbCu$_4$X compounds ($X$ = Ni, Au and Zn), we have investigated the YbCu$_{5-x}$Zn$_x$ ($1\geq x \geq 0.7$) alloys by means of structural, magnetic, thermal and transport measurements. In the $\tau 1-$…

The critical resolved shear stress of an Al 4 wt. \% Cu alloy containing a homogeneous distribution of $\theta''$ precipitates was determined by means of dislocation dynamics simulations. The size distribution, shape, orientation and volume…

We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…

We study THz emission from ferromagnet / nonmagnetic material (FM/NM) spintronic nanostructures in which the $Ni_xCu_{1-x}$ alloy with different $x$ is used as an FM, an NM, or both layers. The stoichiometric composition of the NiCu alloys…

In the nanometric scale, alloy nanomaterials behave as new materials since they are able to display structures and properties which are different from those of the pure metal nanostructures or bulk alloys. In this work, the compositional…

With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of Mn$_m$Tc$_n$ alloy clusters with $m+n =$13 for all possible…

We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…

Heusler alloys with $Ni-Mn-Cu$ (all d-transition metal) composition have been studied; equilibrium structures for different magnetic configurations are found. Elastic constants and tetragonal distortion are analyzed. Distortion effect on…

We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the…

A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…

First principles calculations were performed to study the structural, elastic, and bonding properties of hcp ZrxTi1-x binary alloy. The special quasi- random structure (SQS) method is employed to mimic the random hcp ZrxTi1-x alloy. It is…