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Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys, complicated metastable structures often precipitate instead of simpler, more stable compounds. Here, we access this unconventional type of phase selections by investigating an Al-10%Sm system, where a complicated cubic structure first precipitates with a large lattice parameter of 1.4 nm. We not only solve the structure of this big cubic phase containing ~140 atoms but establish an explicit interconnection between the structural orderings of the amorphous alloy and the cubic phase, which provides a low-barrier nucleation pathway at low temperatures. The surprising rapid growth of the crystal is attributed to its high tolerance to point defects, which minimize the short-scale atomic rearrangements to form the crystal. Our study suggests a new scenario of devitrification, where phase transformation proceeds initially without partitioning through a complex intermediate crystal phase.
In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm and first-principles calculations. With the electronic correlation effect considered, we predicted the gro
In many systems, nucleation of a stable solid may occur in the presence of other (often more than one) metastable phases. These may be polymorphic solids or even liquid phases. In such cases, nucleation of the solid phase from the melt may be facilit
We present a computational study of the dynamic behavior of a Ziff-Gulari-Barshad model of CO oxidation with CO desorption on a catalytic surface. Our results provide further evidence that below a critical desorption rate the model exhibits a non-equ
Two-dimensional (2D) transition metal dichalcogenides MX2 (M = Mo, W, X = S, Se, Te) attracts enormous research interests in recent years. Its 2H phase possesses an indirect to direct bandgap transition in 2D limit, and thus shows great application p
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed crystal st