相关论文: Study of atomic disorder in Ni-V alloys

High real-space resolution atomic pair distribution functions (PDFs) have been obtained from ZnSe(1-x)Te(x) using neutron powder diffraction. Distinct Zn-Se and Zn-Te nearest neighbor (nn) bonds, differing in length by delta_r=…

The changes in the electronic properties of the substitutionally disordered MgC(Ni_{1-x}T_{x})_{3} (T=Fe, Co or Cu) alloys are studied using the atomic sphere formulation of the Korringa-Kohn-Rostoker coherent-potential approximation method…

The search for the ferromagnetic quantum critical point (FM QCP) has always been a captivating research topic in the scientific community. In pursuit of this goal, we introduced nonmagnetic transition metals to alloy with elemental nickel,…

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…

Background: Saturation of nuclear density is a fundamental property of atomic nuclei but in reality, the nuclear internal density distribution is not uniform, e.g., some nuclei are known to have the so-called bubble structure, in which the…

The magnetic and structural properties of polycrystalline Co$_{4-x}$ Ni$_x$ Nb$_2$ O$_9$ (x=1,2) have been investigated by neutron powder diffraction, magnetization and heat capacity measurements, and density functional theory (DFT)…

We report a detailed neutron scattering study of the ordering of spins and holes in oxygen-doped La(2)NiO(4.133). The single-crystal sample exhibits the same oxygen-interstitial order but better defined charge-stripe order than that studied…

We have carried out \textit{ab-initio} calculations of local structure of Mn and Ni in Mn$_{2}$Ni$_{1.5}$In$_{0.5}$ alloy with different site occupancies in order to understand the similarities in martensitic and magnetic properties of…

Neutron diffraction technique was used to study distribution of Co and Cr atoms over different lattice sites as well as lattice paramaters in sigma-phase Co100-xCrx compounds with x = 57.0, 62.7 and 65.8. From the diffractograms recorded in…

Nuclear magnetic resonance (NMR) measurements of the 29Si spin-lattice relaxation time T1 were used to probe the spin-1/2 random Heisenberg chain compound BaCu2(Si(1-x)Gex)2O7. Remarkable differences between the pure (x = 0) and the fully…

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…

Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…

Nanocrystalline n-AlO(OH) (Disperal P2(R) of Sasol) was investigated by means of the atomic pair distribution function (PDF). The PDF is derived from powder diffraction data, an ideally resolved PDF is obtained from a synchrotron source…

The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…

We present neutron diffraction analysis of BaFe$_2$(As$_{1-x}$P$_x$)$_2$ over a wide temperature (10 to 300 K) and compositional ($0.11 \leq x \leq 0.79$) range, including the normal state, the magnetically ordered state, and the…

We present evidence for the existence of magnetic clusters of approximately 20 \AA in the strongly correlated alloy system CeNi$_{1-x}$Cu$_{x}$ (0.7 $\le$ x $\le$ 0.2) based on small angle neutron scattering experiments as well as the…

The mean-square relative displacements (MSRD) of atomic pair motions in crystals are studied as a function of pair distance and temperature using the atomic pair distribution function (PDF). The effects of the lattice vibrations on the PDF…

The magnetic system of the pseudobinary compound Mn$_{1-x}$Co$_{x}$Ge has been studied using small-angle neutron scattering and SQUID-measurements. It is found that Mn$_{1-x}$Co$_{x}$Ge orders magnetically at low temperatures in the whole…

The non-singlet helicity quark parton distribution functions (PDFs) of the nucleon are determined from lattice QCD, by jointly leveraging pseudo-distributions and the distillation spatial smearing paradigm. A Lorentz decomposition of…

The precise knowledge of the atomic order in monocrystalline alloys is fundamental to understand and predict their physical properties. With this perspective, we utilized laser-assisted atom probe tomography to investigate the…