相关论文: Low-temperature ordering in a substitutional alloy…
First, second and third nearest neighbor pair mixing potentials for equiatomic FePt alloys were calculated from first principles by the Connolly-Williams method within the canonical cluster expansion formalism. Using the mixing potentials…
First, second and third nearest neighbor mixing potentials for FePt alloys, were calculated from first principles using a Connolly-Williams approach. Using the mixing potentials obtained in this manner, the dependency of equilibrium L1_0…
Using an atom-vacancy exchange algorithm, we investigate the kinetics of the order-disorder transition in an fcc A_3B binary alloy model following a temperature quench from the disordered phase. We observe two clearly distinct ordering…
We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…
A model of magnetic interactions in the ordered ferromagnetic FePt is proposed on the basis of first-principles calculations of non-collinear magnetic configurations and shown to be capable of explaining recent measurements of magnetic…
A first principles analysis of order-disorder transition in alloys shows that ordering energy is a function of temperature due to thermal vibrations. The inter-nuclear potential energy term converges if zero point vibrations are…
L$1_0$ FePt is a technologically important material for a range of novel data storage applications. In the ordered FePt structure the normally non-magnetic Pt ion acquires a magnetic moment, which depends on the local field originating from…
Combining He ion irradiation and thermal mobility below 600K, we both trigger and control the transformation from chemical disorder to order in thin films of an intermetallic ferromagnet (FePd). Kinetic Monte Carlo simulations show how the…
The non-stoichiometric Fe$_2$P-type (FeMnP$_{0.5}$Si$_{0.5}$)$_{1-x}$(FeV)$_{x}$ alloys ( $x=0, 0.01$, $0.02$, and $0.03$) have been investigated as potential candidates for magnetic refrigeration near room temperature. The magnetic…
We have studied the problem of phase stability in Fe-Pt and Co-Pt alloy systems. We have used the orbital peeling technique in the conjunction of augmented space recursion based on the tight binding linear orbital method as the method for…
FePd thin films have been recently considered as promising material for high-density magnetic storage devices. However, it is necessary to find a proper method of fabrication for the (001)-textured and chemically well-ordered alloy. In this…
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the Curie temperature ($T_\text{C}$). In this work, $T_\text{C}$…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
The structurally simplest Fe-based superconductor FeSe with a critical temperature $T_{c}\approx$ 8.5 K displays a breaking of the four-fold rotational symmetry at a temperature $T_{s}\approx 87$ K. We investigated the electronic properties…
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-range order (CSRO). Here we derive an exact expression that…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…