相关论文: Dislocation-induced Y segregation at basal-prismat…
The interaction between edge basal dislocations and $\beta$-Mg$_{17}$Al$_{12}$ precipitates was studied using atomistic simulations. A strategy was developed to insert a lozenge-shaped Mg$_{17}$Al$_{12}$ precipitate with Burgers orientation…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
In this work electron backscattered diffraction (EBSD)-assisted slip trace analysis and transmission electron microscopy have been utilized to investigate the interaction of basal dislocations with precipitates in the Mg alloys…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths contain multiple intermediate minima connected by minimum…
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…
Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5…
We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of…
Solidification structures are determined by the interaction between the interfacial processes and transport processes of heat and solute. In this paper, we investigate planar instability in directional solidification. Firstly, the…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
Atomistic simulations were carried out to analyze the interaction between $< a>$ basal dislocations and precipitates in Mg-Al alloys and the associated strengthening mechanisms.
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…
The suitability of molecular statics (MS) simulations to model the structure of 90{\deg} glide set partial dislocation cores in GaAs is analyzed. In the MS simulations the atomic positions are iteratively relaxed by energy minimization, for…
Basal slip acts as a secondary deformation mode in hexagonal close-packed titanium and becomes one of the primary mechanisms in titanium alloyed with simple metals. As these solute elements also lead to a pronounced reduction of the energy…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
We propose and analyze a simple variational model for dislocations at semi-coherent interfaces. The energy functional describes the competition between two terms: a surface energy induced by dislocations that compensate the lattice misfit…
(a+c) dislocations in hexagonal materials are typically observed to be dissociated into partial dislocations. Edge (a+c) dislocations are introduced into (0001) nitride semiconductor layers by the process of plastic relaxation. As there is…
Solute segregation to interfaces significantly impacts material behavior. A large majority of theoretical works focus on grain boundaries and coherent interfaces. Studies on semi-coherent interfaces are usually prohibited by the structural…