Superconductivity in ordered Li-Al-B compounds.

Using first principles calculations, we show that [Formula: see text] materials have strong electron-phonon coupling, with many having a superconducting critical temperature ([Formula: see text]) that exceeds that of the more familiar [Formula: see text] at ambient pressure. In particular, we find that [Formula: see text] is the most stable member of the family, with [Formula: see text] whilst the peak [Formula: see text] is with [Formula: see text] which has [Formula: see text]. Our results reveal that these materials are both thermodynamically and dynamically stable, with strong electron-phonon coupling, indicating significant potential for practical superconducting applications.

The seventh blind test of crystal structure prediction: structure generation methods.

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.

An ab initio approach to the Hugoniot.

The Hugoniot is the equation of state of a shock-compressed material and is a key part of high-pressure physics. One way of calculating it is via the Hugoniostat that has significant computational advantages over direct calculation via non-equilibrium molecular dynamics. We introduce a number of improvements to the Hugoniostat, which significantly reduce the run time and the number of atoms required for converged results.

Towards MnN as a replacement for IrMn.

There is an urgent need to identify new antiferromagnetic materials that offer a replacement for IrMn alloys for room temperature and above applications. This is driven by the scarcity and high cost of Ir. Recently, MnN with {002} texture grown on a Ta seed layer has been proposed as a cost-effective alternative.