The widely accepted intuition that the important properties of solids are determined by a few
key variables underpins many methods in physics. Though this reductionist paradigm is …

Long-standing challenges in cluster expansion (CE) construction include choosing how to
truncate the expansion and which crystal structures to use for training. Compressive sensing …

A series of AlCrCoNiFe based alloys with equal percentage of principal components (high-
entropy alloys or HE alloys) is fabricated. The related crystalline structures of the alloys are …

Yttria-stabilized zirconia (YSZ) is an important oxide ion conductor with applications in solid
oxide fuel cells (SOFCs) and oxygen sensing devices. Doping the cubic phase of zirconia (c …

The phase behavior and kinetic pathways of Li 1+ x V 3 O 8 are investigated by means of
density-functional theory (DFT) and a cluster expansion method that approximates the …

The β′ precipitate phases formed in Mg–Y alloys, which exhibit characteristic periodic
arrays of Y-rich zigzag-shaped atomic clusters at regular intervals of 1.1 nm, have attracted …

Using an effective one-dimensional cluster expansion in combination with first-principles
electronic structure calculations we have studied the energetics and electronic properties of …

Although widely recognized as a powerful tool to explore the influence of nonlocal
interactions in crystals, reciprocal-space cluster expansions, in their most popular “mixed …

Within the scope of the self-consistent-field (SCF) and mean-SCF (MSCF) approximations,
static-concentration-waves and Matsubara—Kanzaki—Krivoglaz lattice statics methods, on …

The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is
generalized to concentrated size-mismatched alloys and adapted to first-principles …