相关论文: Phase stability and defect studies of Mg-based Lav…

In this work, the effect of building direction on the microstructure evolution of laser-powder bed fusion (LPBF) processed AlSi10Mg alloy was investigated. The building direction, as shown in experimentally fabricated parts, can influence…

We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…

Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer…

The CoCrFeNi alloy is widely accepted as an exemplary stable base for high entropy alloys (HEAs). Although various investigations prove it to be stable solid solution, its phase stability is still suspicious. Here, we identified that the…

As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…

Intermetallics often exhibit complex crystal structures, which give rise to intricate defect structures that critically influence their mechanical and functional properties. Despite studies on individual defect types, a comprehensive…

In a recent paper, Zhang et al. [Acta Materialia 152 (2018) 96] studied the in-plane ordering of the long-period stacking ordered (LPSO) structure in Mg-Al-Y alloys. In addition to the well-known L12 type building cluster, they proposed…

We revisit the associating lattice gas~(ALG) introduced by Henriques \textit{et al.} [PRE 71, 031504 (2005)] in its symmetric version. In this model, defined on the triangular lattice, interaction between molecules occupying…

Vacuum heat treatment of mechanically-alloyed powders of boron and aluminum leads to formation of a metastable Al-rich phase, which can be quenched. Its structure, composition, and thermal stability are established. With chemical formula…

In order to probe the mechanism of solid-solid phase transformations, we have applied ultrafast shock wave compression (120 picosecond duration) and ultrashort (130 femtosecond) x-ray diffraction at the Linac Coherent Light Source (LCLS) to…

Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining…

Using an effective genetic algorithm, we uncover the structure of a metastable Al41Sm5 phase that supplements its family sharing similar short-range orders. The phase evolves upon heating an amorphous Al-9.7at.%Sm ribbon, produced by…

Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…

From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and…

Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…

We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…

Most of the commercially important alloys are multicomponent, producing multiphase microstructures as a result of processing. When the coexisting phases are elastically coherent, the elastic interactions between these phases play a major…

We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…

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,…

We investigate, via three-dimensional atomistic computer simulations, phase separation in an alloy under external load. A regular two-dimensional array of cylindrical precipitates, forming a mesoscopic precipitate lattice, evolves in the…