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An important theoretical ductility criterion for group V and VI metal-based refractory alloys in body-centered cubic (bcc) lattices is the mechanical failure mode of their perfect crystals under tension along the weakest direction [100]. Pure Mo and W fail by cleavage and are deemed intrinsically brittle. However, first-principles calculations show that alloying with group IV or V transition metals can transform these materials into ones that display intrinsically ductile behavior, failing in shear under [100] tension. Remarkably, this transition can be understood as an electron filling effect with the intrinsically ductile response the manifestation of a Jahn-Teller distortion. [ABSTRACT FROM AUTHOR]

A continuum theory is formulated to describe dislocations within graphene. The bending modes and defect formation energies predicted by the theory are in good agreement with atomic scale total energy calculations. Dislocations induce out-of-plane buckling that screens their strain fields and enables the identification of a dislocation formation energy. Further, the theory provides an efficient means to model nanoidentation of suspended graphene. [ABSTRACT FROM AUTHOR]

Monte Carlo simulations within the isoenthalpic-isotension-isobaric ensemble are employed to compute the elastic properties and relevant thermodynamic functions of freestanding monolayer graphenes in order to explore the influence of thermal ripples on the elastic properties of graphene. Thermal ripples soften the elastic constants, and lead to the negative thermal expansion coefficient observed experimentally at low temperatures. [ABSTRACT FROM AUTHOR]

We predict that C, N, and O dopants in TIBr can display large, localized magnetic moments. Density functional theory based electronic structure calculations show that the moments arise from partial filling of the crystal-field-split localized p states of the dopant atoms. A simple model is introduced to explain the magnitude of the moments. [ABSTRACT FROM AUTHOR]

Recent studies of transition metal alloys with compositions that place them near their limits of elastic stability [e.g., near the body-centered-cubic (BCC) to hexagonal-close-packed (HCP) transition] suggest interesting behavior for the dislocation cores. Specifically, the dislocation core size is predicted to diverge as the stability limit is approached. Here a simple analysis rooted in elasticity theory and the computation of ideal strength is used to analyze this divergence. This analysis indicates that dislocation core radii should diverge as the elastic limits of stability are approached in the BCC, HCP, and face-centered-cubic (FCC) structures. Moreover, external stresses and dislocation-induced stresses also increase the core radii. Density functional theory based total-energy calculations are combined with anisotropic elasticity theory to compute numerical estimates of dislocation core radii. [ABSTRACT FROM AUTHOR]

Under tensile loading the ideal strength of a solid is governed by mechanical instabilities corresponding to failure in tension or shear, indicative of intrinsically brittle or ductile behavior, respectively. Ideal-strength first-principles calculations are performed in this work on several hexagonal-close-packed (hcp) and body-centered-cubic (bcc) metals. It is shown that some metals fail in tension under uniaxial loading, whereas others fail in shear. The observed behavior is rationalized with a simple analytical model based on second-order and third-order elastic constants. This formalism correctly predicts the failure mode of all but one of the metals studied in this work and leads to fundamental insights into why some classes of metals are intrinsically brittle or ductile. Further, for the transition metals, filling of the d bands is shown to correlate with the type of mechanical instability encountered, thus providing insights into the effect of alloying on the intrinsic mechanical behavior of hcp and bcc metals. [ABSTRACT FROM AUTHOR]

The stability of competing phases within body-centered-cubic Ti-V approximants to gum metal is considered from the perspective of phonon dispersion. Phonons are associated with the potential to form the co and a" phases. It is argued that alloys can be designed to be linearly stable with respect to the formation of both phases, even as the ideal shear strength approaches zero. The reduction in ideal strength is associated with softening of the phonons along &Ggr;-N and is reflected in diffuse-scattering diffraction experiments. [ABSTRACT FROM AUTHOR]

At high pressure, Mg is expected to transform to the body-centered-cubic (BCC) phase. We use density functional theory to explore the structure of ⟨111⟩-type dislocation cores in BCC Mg as a function of pressure. As the pressure is reduced from the region of absolute stability for the BCC phase, the dislocation cores spread. When dislocation cores overlap the displacements of columns of atoms resemble the nanodisturbances observed in TiNb alloys known as gum metal. As the pressure is lowered further, these regions transform into the hexagonal close-packed phase. The ideal tensile strength of BCC Mg is also computed as a function of pressure. Despite its low shear modulus, BCC Mg is predicted to be intrinsically brittle at absolute zero. [ABSTRACT FROM AUTHOR]

A theory for the epitaxial growth of Au on MoS2 is developed and analyzed. The theory combines continuum linear elasticity theory with density functional theory to analyze epitaxial growth in this system. It is demonstrated that if one accounts for interfacial energies and strains, the presence of misfit dislocations, and the compliance of the MoS2 substrate, the experimentally observed growth orientation is favored despite the fact that it represents a larger elastic mismatch than two competing structures. The stability of the experimentally preferred orientation is attributed to the formation of a large number of strong Au-S bonds, and it is noted that this strong bond may serve as a means to exfoliate and transfer large single layers sheets of MoS2, as well as to engineer strain within single layers of MoS2. The potential for using a van der Waals-bonded layered material as a compliant substrate for applications in 2D electronic devices and epitaxial thin film growth is discussed. [ABSTRACT FROM AUTHOR]

An important theoretical ductility criterion for group V and VI metal-based refractory alloys in body-centered cubic (bcc) lattices is the mechanical failure mode of their perfect crystals under tension along the weakest direction [100]. Pure Mo and W fail by cleavage and are deemed intrinsically brittle. However, first-principles calculations show that alloying with group IV or V transition metals can transform these materials into ones that display intrinsically ductile behavior, failing in shear under [100] tension. Remarkably, this transition can be understood as an electron filling effect with the intrinsically ductile response the manifestation of a Jahn-Teller distortion.

Ion beam synthesis of nanoclusters is studied via both kinetic Monte Carlo simulations and the self-consistent mean-field solution to a set of coupled rate equations. Both approaches predict the existence of a steady-state shape for the cluster-size distribution that depends only on a characteristic length determined by the effective diffusion coefficient, the ion solubility, and the volumetric ion flux. The average cluster size in the steady-state regime is determined by the implanted species or matrix interface energy.

A newly discovered group of alloys, called Gum Metals, approaches ideal strength in bulk form, exhibits significant plastic deformation prior to failure, and shows no indications of conventional-dislocation activity. Two conditions must be met for a material to exhibit this "ideal" behavior: (1) the stress required to trigger conventional-dislocation plasticity in the material must exceed its ideal strength, and (2) the material must be intrinsically ductile when stressed to ideal strength. Gum Metals satisfy both criteria, explaining their remarkable mechanical properties.

The melting behavior of Ge nanocrystals embedded within SiO2 is evaluated using in situ transmission electron microscopy. The observed melting-point hysteresis is large (+/-17%) and nearly symmetric about the bulk melting point. This hysteresis is modeled successfully using classical nucleation theory without the need to invoke epitaxy.

The structure of an isolated, Ga terminated, 30 degree partial dislocation in GaAs:Be is determined by high resolution transmission electron microscopes and focal series reconstruction. The positions of atomic columns in the core region are measured to an accuracy of better than 10 pm. A quantitative comparison of the structure predicted by an ab initio electronic structure total energy calculation to the experiment indicates that theory and experiment agree to within 20 pm. Further analysis shows the deviations between theory and experiment appear to be systematic. Electron energy loss spectroscopy establishes that defects segregate to the core region, thus accounting for the systematic deviations.

Surface strain is often suggested as a means to control the self-assembled growth of nanostructures. Strain affects both the kinetics of nucleation and the free energies of formation of the desired nanostructure. It is demonstrated here that diffusion on some strained surfaces may be mediated by newly identified adatom transport mechanism: the formation and motion of a surface crowdion.

The core structure and stability of the 90 degrees partial dislocation in diamond is studied within isotropic elasticity theory and ab initio total energy calculations. The double-period reconstruction is found to be more stable than the single-period reconstruction for a broad range of stress states. The analysis of the ab initio results shows further that elasticity theory is valid for dislocation spacings as small as 10-20 A, thus allowing ab initio calculations to provide reliable parameters for continuum theory analysis.