相关论文: The energetic and structural properties of bcc NiC…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
Copper precipitation is a technique extensively deployed in steel strengthening. Being as tiny as a few nanometers in diameter, the Cu precipitates present a real challenge to experimental techniques in determination of their composition.…
We present a first principle study of new class of high-$T_c$ half-heusler ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic properties are investigated through the calculation of the electronic structure, equilibrium…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
This work presents a detailed investigation into the effect of a low Cu addition (0.01 at.%) on precipitation in an Al-0.80Mg-0.85Si alloy during ageing. The precipitate crystal structures were assessed by scanning transmission electron…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…
An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenitic alloys and Ni in order to investigate their influence on…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
In this study, the role of elastic and interfacial energies in the shape evolution of T1 precipitates in Al-Cu-Li alloys is investigated using phase-field modeling. We employ a formulation considering the stoichiometric nature of the…
Precipitates are main microstructural features to provide high temperature creep strength and radiation resistance in structural materials for fusion energy systems. However, the mechanisms of precipitate stability under irradiation in…
The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations.…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
We propose an explanation for the recently observed non-Fermi-liquid behavior of metallic alloys CeCu_{6-x}Au_x: near x=0.1, the specific heat c is proportional to T \ln (T_0/T) and the resistivity increases linearly with temperature T over…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
The first- and second-order magnetoelastic coefficients of the metastable bcc phases Co and Ni are calculated by using a combination of the phenomenological theory of nonlinear magnetoelasticity with the ab-initio density functional…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
The kinetics of coherent Cu rich precipitation in Fe-Cu and Fe-Cu-Ni alloys during thermal ageing have been modeled by Atomic Kinetic Monte Carlo method (AKMC). The AKMC is parameterized by existing ab-inito data to treat vacancy mediated…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
The development of new engineering alloy chemistries is a time consuming and iterative process. A necessary step is characterization of the nano/microstructure to provide a link between the processing and properties of each alloy chemistry…