We present the results of novel, time-resolved, in situ HRTEM observations, molecular dynamics (MD) simulations, and disconnection theory that elucidate the mechanism by which the motion of grain boundaries (GBs) in polycrystalline materials are coupled through disconnection motion/reactions at/adjacent to GB triple junctions (TJs). We focus on TJs composed of a pair of coherent twin boundaries (CTBs) and a Σ9 GB. As for all GBs, disconnection theory implies that multiple modes/local mechanisms for CTB migration are possible and that the mode selection is affected by the nature of the driving force for migration. While we observe (HRTEM and MD) CTB migration through the motion of pure steps driven by chemical potential jump, other experimental observations (and our simulations) show that stress-driven CTB migration occurs through the motion of disconnections with a non-zero Burgers vector; these are pure-step and twinning-partial CTB migration mechanisms. Our experimental observations and simulations demonstrate that the motion of a GB drags its delimiting TJ and may force the motion of the other GBs meeting at the TJ. Our experiments and simulations focus on two types of TJs composed of a pair of CTBs and a Σ9 GB; a 107° TJ readily migrates while a 70° TJ is immobile (experiment, simulation) in agreement with our disconnection theory even though the intrinsic mobilities of the constituent GBs do not depend on TJ-type. We also demonstrate that disconnections may be formed at TJs (chemical potential jump/stress driven) and at GB/free surface junctions (stress-driven).
Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the formation and motion of disconnections is a mechanism for grain boundary migration. Here, grain boundary migration is modeled using a multiphase field model based on the principle of minimum dissipation potential with nonconvex boundary energy, along with a stochastic model for thermal nucleation of disconnection pairs. In this model, disconnections arise spontaneou…
The motion of interfaces is an essential feature of microstructure evolution in crystalline materials. While atomic-scale descriptions provide mechanistic clarity, continuum descriptions are important for understanding microstructural evolution and upon which microscopic features it depends. We develop a microstructure evolution simulation approach that is linked to the underlying microscopic mechanisms of interface migration. We extend the continuum approach describing the disconnection-mediated motion of interfaces introduced in Part I [Han, Srolovitz and Salvalaglio, 2021] to a diffuse inte…
A long-standing goal of materials science is to understand, predict and control the evolution of microstructures in crystalline materials. Most microstructure evolution is controlled by interface motion; hence, the establishment of rigorous interface equations of motion is a universal goal of materials science. We present a new model for the motion of arbitrarily curved interfaces that respects the underlying crystallography of the two phases/domains meeting at the interface and is consistent with microscopic mechanisms of interface motion; i.e., disconnection migration (line defects in the in…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set by the GB bicrystallography. Multiple disconnection modes can nucleate, as determined by their formation energy barriers and temperature, and move along the GB under different kinds of competing driving forces including shear stress and chemical potential jumps across the GBs. We present a continuum model in two dimensions for GB migration where the GB migrat…
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 atomistic simulations and the formation energy of isolated disconnection dipoles is defined. For twin systems where several disconnections can exist, because of this core contribution, the most stable disconnection is not always the one with the smallest Burgers vector. Crystallographic parameters of the disconnection with the lowest formation energy correlate w…
The formation of basal/prismatic (BP) interfaces accompanying with the nucleation and growth of a reoriented crystal in Mg single-crystals under c-axis tension is investigated by molecular dynamics simulations. The BP interfaces nucleate by shuffling mechanism via local rearrangements of atoms. Both two-layer disconnections and one-layer disconnections contribute to the migration of BP interfaces. In a three-dimensional view, the BP interfaces relatively tend to migrate towards the [1-210] direction rather than the [-1010]/[0001] direction since the misfit disconnection or misfit dislocation c…
Molecular dynamics (MD) simulation of dislocation migration requires semi-empirical potentials of the interatomic interaction. While there are many reliable semi-empirical potentials for the bcc Fe, the number of the available potentials for the fcc is very limited. In the present study we tested three EAM potentials for the fcc Fe (ABCH97 [Phil. Mag. A, 75, 713-732 (1997)], BCT13 [MSMSE 21, 085004 (2013)] and ZFS18 [J. Comp. Chem. 39, 2420-2431 (2018)]) from literature. It was found that the ABCH97 potential does not provide that the fcc phase is the most stable at any temperature. On the oth…
While deformation twinning in hexagonal close-packed metals has been widely studied due to its substantial impact on mechanical properties, an understanding of the detailed atomic processes associated with twin embryo growth is still lacking. Conducting molecular dynamics simulations on Mg, we show that the propagation of twinning disconnections emitted by basal-prismatic interfaces controls the twin boundary motion and is the rate-limiting mechanism during the initial growth of the twin embryo. The time needed for disconnection propagation is related to the distance between the twin tips, wit…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown that the temperature-dependence of the GB mobility is much more varied than is commonly thought. GB mobility may increase, decrease, remain constant or show multiple peaks with increasing temperature. We propose a mechanistic model for GB migration, based on the formation and migration of line defects (disconnection) within the GB. We implement this model in a …
Accurate prediction of vacancy migration energy barriers, $ΔE_a$, in multi-component alloys is extremely challenging yet critical for the development of diffusional transformation kinetics needed to model alloy behavior in many technological applications. Here, results from $ΔE_a$ and the energy driving force $ΔE$ of many (>1000) vacancy migration events calculated using density functional theory and nudged elastic band method show large changes (~1eV) of $ΔE_a$ in different local chemical environments of the model face-centered cubic Al-Mg-Zn alloys. Due to local lattice distortion effects in…
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides effective means to tailor polycrystal properties through material processing. While many approaches describe different GB kinetic phenomena, this review provides a unifying concept for a wide range of GB kinetic behavior. Our approach rests on a disconnection description of GB kinetics. Disconnections are topological line defects constrained to crystalline interfaces with both step and dislocation c…
The formation and migration of disconnections (line defects constrained to the grain boundary (GB) plane with both dislocation and step character) control many of the kinetic and dynamical properties of GBs and the polycrystalline materials of which they are central constituents. We demonstrate that GBs undergo a finite-temperature topological phase transition of the Kosterlitz-Thouless (KT) type. This phase transition corresponds to the screening of long-range interactions between (and unbinding of) disconnections. This phase transition leads to abrupt change in the behavior of GB migration, …
The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be driven by surface tension (capillarity), applied stresses, or other means that lead to a jump in chemical potential across the GBs. Here, we develop a model for the concurrent evolution of the GB/TJ network based upon the microscopic mechanism of motion; the motion of line defects (disconnections) in the GB that have both dislocation and step character. The evolution involves thermally-activated disco…
Understanding helium accumulation in plasma-facing or structural materials in a fusion reactor starts from uncovering the details of the migration of single and paired He interstitials. We have carried out a first-principles density functional theory investigation into the migration of both a single interstitial He atom and an interstitial He-pair in bcc (Fe, Mo and W) and fcc (Cu, Pd and Pt) metals. By identifying the most stable configurations of an interstitial He-pair in each metal and decomposing its motion into rotational, translational, and rotational-translational routines, we are able…
Recent ab-initio calculations showed that oversized solute atoms (OSA) in BCC and FCC iron exhibit a very strong attraction with a nearby vacancy (V) at first neighbour distance (1NN). The attraction it is so large that the 1NN pair OSA+V is no longer stable and relaxes spontaneously towards a new configuration where the OSA sits in the middle of the bond, the two ends of which are decorated with two half-vacancies (V/2). Taking into account the formation of this complex V/2+OSA+V/2 in the migration process has never been done before: it requires a new formulation of correlation effects. This …
