Related papers: Stability of Fe-based alloys with structure type C…
Crystallization and vitrification are two different routes to form a solid. Normally these two processes suppress each other, with the glass transition preventing crystallization at high density (or low temperature). This is even true for…
The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…
$\text{BiFeO}_\text{3}$ has drawn a great attention over last several decades due to its promising multiferroic character. In the ground state the bulk $\text{BiFeO}_\text{3}$ is found to be in the rhombohedral phase. However, it has been…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Understanding and controlling physical aging, i.e. the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic…
Molecular dynamics simulations were performed for five monatomic metallic liquids and the atomic structural characteristics and dynamical properties were systematically investigated and compared for understanding the underlying structural…
Binary Cu-Zr system is a representative bulk glassformer demonstrating high glass forming ability due to pronounced icosahedral local ordering. From the first glance, Ni-Zr system is the most natural object to expect the same behavior…
High-entropy oxide (HEO) thin films uniquely superimpose exceptional chemical disorder with exceptional crystalline quality and coherence - an intersection we term anomalous crystallinity that arises from coupled structural, chemical, and…
The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…
At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with the bcc structure. Chlorine is a molecular crystal,…
The glass-forming ability (GFA) of alloys, colloidal dispersions, and other particulate materials, as measured by the critical cooling rate $R_c$, can span more than ten orders of magnitude. Even after numerous previous studies, the…
Glasses obtained from vapor deposition on a cold substrate have superior thermodynamic and kinetic stability with respect to ordinary glasses. Here we perform molecular dynamics simulations of vapor deposition of a model glass-former and…
During devitrification, pre-existing crystallites grow by adding particles to their surface via a process that is either thermally activated (diffusive mode) or happens without kinetic barriers (fast crystal growth mode). It is yet unclear…
Metallic glasses possess outstanding mechanical and physical properties, making them promising candidates for advanced structural and functional applications; however, the lack of understanding and control over their glass transition and…
High-entropy alloys (HEAs) are promising materials for high-temperature structural applications such as nuclear reactors due to their outstanding mechanical properties and thermal stability. Instead of the trial-and-error method, it is…
The need for spin-injectors having the same zincblende-type crystal structure as conventional semiconductor substrates has created significant interests in theoretical predictions of possible metastable ``half-metallic'' zincblende…
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…
The mode-coupling theory for ideal glass transitions in simple systems is generalized to a theory for the glassy dynamics of molecular liquids using the density fluctuations of the sites of the molecule's constituent atoms as the basic…
Metallic glasses are formed by splat-cooling; this ensures that atomic motions are arrested before the latent heat of solidification can be extracted. Glass is defined as a higher disorder metastable state with arrested kinetics. Arrested…
Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…