Related papers: Effect of interface phase transformations on diffu…
The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
Grain boundaries (GBs) can be used as traps for solute atoms and defects, and the interaction between segregants and GBs is crucial for understanding the properties of nanocrystalline materials. In this study, we have systematically…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
Intercalation at the graphene/SiC interface provides a controlled route to stabilize atomically thin layers with properties distinct from their bulk counterparts. In this platform, the structure and stability of the intercalated phase…
Gallium oxide (Ga2O3) can be crystallized in several polymorphs exhibiting different physical properties. In this work, polymorphic structures consisting of the cubic defective spinel (gamma) film on the top of the monoclinic (beta)…
In this paper, we present models of Ge-Se glasses heavily doped with Ag obtained from {\it ab initio} simulation and study the dynamics of the network with an emphasis on the motion of Ag$^+$ ions. The models are analyzed with partial pair…
A magnetically trapped atom experiences an adiabatic geometric (Berry's) phase due to changing field direction. We investigate theoretically such an Aharonov-Bohm-like geometric phase for atoms adiabatically moving inside a storage ring as…
Twist grain boundary (TGB) phases represent liquid crystalline systems with a regular array of defects. In our research, we studied a compound with a stable TGBC phase and established its structure by various experimental techniques. We…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Single crystalline bismuth (Bi) is known to have a peculiar electronic structure which is very close to the topological phase transition. The modification of the surface states of Bi depending on the temperature are revealed by…
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the grains…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
We report on the study of the phase dynamics of high critical temperature superconductor Josephson junctions. We realized YBa$_2$Cu$_3$O$_{7-x}$ (YBCO) grain boundary (GB) biepitaxial junctions in the submicron scale, using low loss…
Do high-entropy alloys and ceramics have their grain boundary (GB) counterparts? As the concept of high-entropy grain boundaries (HEGBs) was initially proposed in 2016, this article provides the first complete and rigorous discussion of the…
The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…
Atomic diffusion at nanometer length scale may differ significantly from bulk diffusion, and may sometimes even exhibit counterintuitive behavior. In the present work, taking Cu/Ni as a model system, a general phenomenon is reported which…
Hydrogen embrittlement (HE) poses a significant challenge in the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$, in…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…