Related papers: Energy of low angle grain boundaries based on cont…
We develop a continuum dislocation description of twist and stretch moire superlattices in 2D material bilayers. The continuum formulation is based on the topological constraints introduced by the periodic dislocation network associated…
In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non covalent bonding in drug receptor systems. I show that most of the pitfalls and entanglements for the…
Progress toward a first-principles theory of plasticity and work-hardening is currently impeded by an insufficient picture of dislocation kinetics (the dynamic effect of driving forces in a given dislocation theory). This is because present…
A detailed theoretical and numerical investigation of the infinitesimal single-crystal gradient plasticity and grain-boundary theory of Gurtin (2008) "A theory of grain boundaries that accounts automatically for grain misorientation and…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying. The model proposed extends upon the original approach of Geslin et al. to consider dealloying in the presence of grain…
Since the early work of Hagen in 1852 and Beverloo et al. in 1961, the flow rate of granular material discharging through a circular orifice from a silo has been described by means of dimensional analysis and experimental fits, and…
Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of…
Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…
We analyze the relationship between the lowest energy configurations of an infinite harmonic chain of particles in a periodic potential and the evolution of characteristics in a periodically-forced inviscid Burgers equation. The shock…
We study the phenomenon of grain-boundary premelting for temperatures below the melting point in the phase-field crystal model of a pure material with hexagonal ordering in two dimensions. We investigate the structures of symmetric tilt…
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 a first-principles density functional theory study on the role of grain boundary and dislocation loop in H blistering in W. At low temperature, the {\Sugma}3(111) tilt grain boundary, when combined with a vacancy of vanishing…
Some remarkable generic properties, related to isostaticity and potential energy minimization, of equilibrium configurations of assemblies of rigid, frictionless grains are studied. Isostaticity -the uniqueness of the forces, once the list…
It was recently reported that segregation of Zr to grain boundaries (GB) in nanocrystalline Cu can lead to the formation of disordered intergranular films [1,2]. In this study we employ atomistic computer simulations to study how the…
Standard variational methods tend to obtain upper bounds on the ground state energy of quantum many-body systems. Here we study a complementary method that determines lower bounds on the ground state energy in a systematic fashion, scales…
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…
We investigate low energy structures of a lattice with dislocations in the context of nonlinear elasticity. We show that these low energy configurations exhibit in the limit a Cosserat-like behavior. Moreover, we give bounds from above and…
The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…