Related papers: Dislocation-Solute Cluster Interaction in Al-Mg Bi…
We have studied the evolution with temperature of the local as well as the average crystal structure of MgB$_2$ using the real-space atomic pair distribution function (PDF) measured by high resolution neutron powder diffraction. We have…
We present an extensive first-principles database of solute-vacancy, homoatomic, heteroatomic solute-solute, and solute-solute-vacancy binding energies of relevant alloying elements in aluminum. We particularly focus on the systems with…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
Addition of solutes is commonly used to stabilize nanocrystalline materials against grain growth. However, segregating at grain boundaries, these solutes also affect the process of dislocation nucleation from grain boundaries under applied…
Disconnections, long recognized as the key mediators of grain boundary (GB) kinetics in polycrystalline materials, have traditionally been understood to nucleate through thermal or mechanical activation. In this work, using atomistic…
The mechanisms of dislocation/precipitate interactions were analyzed in an Al-Cu alloy containing a homogeneous dispersion of $\theta'$ precipitates by means of discrete dislocation dynamics simulations. The simulations were carried out…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
We present a model for molecular materials made up of polar and polarizable molecular units. A simple two state model is adopted for each molecular site and only classical intermolecular interactions are accounted for, neglecting any…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
An analysis of the processes of plastic deformation and acoustic relaxation in a high-entropy alloy Al$_{0.5}$CoCrCuFeNi was carried out. The following have been established: dominant dislocation defects; types of barriers that prevent the…
A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-principles density functional theory methods. The cluster expansion method is used to extract effective…
Twin growth in hexagonal close-packed zirconium is investigated at the atomic scale by modeling the various disconnections that can exist on twin boundaries. Thanks to a coupling with elasticity theory, core energies are extracted from…
Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective…
The deformation behaviour of the intermetallic Al$_{2}$Cu-phase was investigated using atomistic simulations and micropillar compression, where slip on the unexpected {211} and {022} slip planes was revealed. Additionally, all possible slip…
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…
For potentially wider applications of ceramics with dislocation-tuned mechanical and functional properties, it is pertinent to achieve dislocation engineering in polycrystalline ceramics. However, grain boundaries (GBs) in general are…
The current interest in compositionally complex alloys including so called high entropy alloys has caused renewed interest in the general problem of solute hardening. It has been suggested that this problem can be addressed by treating the…
A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the…
Understanding why and how crystalline solids melt remains a central problem in condensed-matter physics. Dislocation loops are fundamental topological excitations that control the thermodynamic stability of crystals, yet their role in…