Related papers: Phase stability and defect studies of Mg-based Lav…
This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the Cr--Hf--Nb system. Both formation enthalpies and…
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,…
Elastic interactions arising from a difference of lattice spacing between two coherent phases can have a strong influence on the phase separation (coarsening) of alloys. If the elastic moduli are different in the two phases, the elastic…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
The grain boundary (GB) microchemistry and precipitation behaviour in high-strength Al-Zn-Mg-Cu alloys has an important influence on their mechanical and electrochemical properties. Simulation of the GB segregation, precipitation, and…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Additively manufactured (AM) aluminum alloys with high strength and thermal stability have broad applications in turbine engines, vacuum pumps, heat exchangers, and many other industrial systems. Employing precipitates with an L1$_2$…
Colloidal photonic crystals display peculiar optical properties which make them particularly suitable for application in different fields. However, the low packing fraction of the targeted structures usually poses a real challenge in the…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
The influence of chemical composition changes on the room temperature mechanical proper-ties in the C15 CaAl2 Laves phase were investigated in two off-stoichiometric compositions with 5.7 at.-% Mg addition (Ca33Al61Mg6) and 10.8 at.-% Mg…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Laser surface remelting of as-cast Al-Ge eutectic alloy is shown to produce ultrafine lamellar eutectic morphology with interlamellar spacing refined up to ~60 nm and composed of FCC Al solid solution and unusual AlxGey intermetallic phases…
Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the point defect thermodynamics and phase segregation in the…
We have investigated Mg intercalation into orthorhombic V$_2$O$_5$, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state Mg$_x$V$_2$O$_5$ configurations and by developing a cluster expansion…
Intermetallic phases can significantly improve the creep resistance of magnesium alloys, extending their use to higher temperatures. However, little is known about the deformation behaviour of these phases at application temperatures, which…
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental…
Activation of non-basal slip is essential in improving the deformability of hexagonal crystals. However, the mechanism of non-basal slip remains largely unknown, especially for complex intermetallics such as Laves phases. In this work, the…
We have studied non-equilibrium phase transitions in the vortex lattice in superconducting MgB2, where metastable states are observed in connection with an intrinsically continuous rotation transition. Using small-angle neutron scattering…
The bonding and stability of MgSi and AlMgSi compounds relevant to AlMgSi alloys is investigated with the use of (L)APW+(lo) DFT calculations. We show that the $\beta$ and $\beta''$ phases found in the precipitation sequence are…