Related papers: Hafnium binary alloys from experiments and first p…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
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…
Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However,…
New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…
An effective mass of charge carriers that is significantly larger that the mass of a free electron develops at low temperatures in certain lanthanide- and actinide-based metals, including those formed with plutonium, due to strong…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…
Intermetallic compounds are key materials for energy transition as they form reversible hydrides that can be used for solid state hydrogen storage or as anodes in batteries. ABy compounds (A = Rare Earth (RE); B = transition metal; 2 < y <…
White dwarfs that have accreted rocky planetary bodies provide unique insights regarding the bulk composition of exoplanetary material. The analysis presented here uses observed white dwarf atmospheric abundances to constrain both where in…
Compositionally engineered metal-organic frameworks (MOFs) have been designed and used to fabricate ultrafast scintillating films with emission in both the UV and visible regions. The inclusion of hafnium (Hf) ions in the nodes of the MOF…
Despite their unique astrophysical relevance, the outcome of white dwarf binary mergers has so far only been studied for a very restricted number of systems. Here we present the results of a survey with more than two hundred simulations…
Observations at various wavelengths of late B-type stars exhibiting strong overabundances of the chemical elements Hg and Mn in their atmospheres indicate that these stars are frequently found in binary and multiple systems. We intend to…
A spectroscopic study was carried out on the surface chemical abundances of CNO and several heavier elements in the primary and secondary components of 5 eclipsing close binaries around A-type (AR Aur, beta Aur, YZ Cas, WW Aur, and RR Lyn),…
Hafnia (HfO2) is a promising material for emerging chip applications due to its high-k dielectric behaviour, suitability for negative capacitance heterostructures, scalable ferroelectricity, and silicon compatibility. The lattice dynamics…
Zirconia (zirconium dioxide) and hafnia (hafnium dioxide) are binary oxides used in a range of applications. Because zirconium and hafnium are chemically equivalent, they have three similar polymorphs, and it is important to understand the…
The enthalpy of mixing in the liquid phase is a thermodynamic property reflecting interactions between elements that is key to predict phase transformations. Widely used models exist to predict it, but they have never been systematically…