Related papers: Twin-Boundary Structural Phase Transitions in Elem…
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…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
The twist-grain-boundary (TGB) phases, characterized by a periodic, helical arrangement of blocks made of polar smectic phases, SmAF and SmCF, have been discovered. They have been observed for rod-like molecules with a strong longitudinal…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
Though the electrical responses of the various polymorphs found in ferroelectric polycrystalline thin film HfO$_2$ are now well characterized, little is currently understood of this novel material's grain sub-structure. In particular, the…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
It is shown that mechanical twinning in smectic crystals is possible. The structure of the boundary of twins for a small disorientation of crystallites is determined. The periodic twin structure, which should appear at the tension of the…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
Twisted two-dimensional (2D) layered materials exhibit many novel and unique phenomena, such as insulation and superconductivity transition, and superlubricity. However, the effect of twisting on these phenomena remains unclear. A key…
The high mechanical strength and excellent flexibility of 2D materials such as graphene are some of their most important properties [1]. Good flexibility is key for exploiting 2D materials in many emerging technologies, such as wearable…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon…
Under high pressures, phase transition, as well as deformation twins, are constantly reported in many BCC metals, whose interactions are of fundamental importance to understand strengthen mechanism of these metals under extreme conditions.…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…
Potassium sodium niobate is considered a prominent material system as a substitute for lead-containing ferroelectric materials. It exhibits first-order phase transformations and ferroelectricity with potential applications ranging from…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
There is growing interest in promoting deformation twinning for plasticity in advanced materials, as highly organized twin boundaries are beneficial to better strength-ductility combination in contrast to disordered grain boundaries.…