Qiheng Tang

Brittle and ductile fracture at the atomistic crack tip in copper crystals

Abstract A study of hydrogen enhanced thermal fatigue cracking was carried out for a gamma-based Ti-48Al-2Cr alloy by cycling between room temperature and 750 or 900 °C. The results showed that hydrogen can severely attack the gamma alloy, with resulting lifetimes as low as three cycles, while no failures were observed in helium for test durations of over 4000 cycles. The severity of hydrogen attack strongly depends on the upper limit of the temperature cycled and the cleanliness of the hydrogen. Specifically, the large scatter of life times at 750 °C (ranging from 36 to more than 3000 cycles) have resulted from the competition between surface oxidation and hydrogen attack. The results suggest that an understanding of the combined actions of thermal cycling and hydrogen degradation is needed for assessing materials for high temperature applications in hydrogen.

SIMULATION OF NUCLEATION AND EMISSION OF DISLOCATIONS BY MOLECULAR-DYNAMICS METHOD

The nucleation and emission of dislocations from the crack tip under mode II loading are analyzed by the molecular‐dynamics method in which the Finnis–Sinclair potential has been used. A suitable atom lattice configuration is employed to allow one to fully analyze the nucleation, emission, dissociation, and pileup of the dislocations. The calculated results show that although the pure mode II loading is applied, the crack tip generally exhibits a combined mode. The stress distributions before the dislocation emission are in agreement with the elasticity solution, but are not after the emission. The critical stress intensity factor corresponding to the dislocation nucleation KIIe is dependent on the loading rate KII. The separations of a pair of partial dislocations and the full dislocations are also dependent on the loading rate. When the first partial dislocation is blocked, a pileup of dislocations can be set up. It is also found that the dislocation can move at subsonic wave speed (less than the shear...

Simple optimized Brenner potential for thermodynamic properties of diamond

We have examined the commonly used Brenner potentials in the context of the thermodynamic properties of diamond. A simple optimized Brenner potential is proposed that provides very good predictions of the thermodynamic properties of diamond. It is shown that, compared to the experimental data, the lattice wave theory of molecular dynamics (LWT) with this optimized Brenner potential can accurately predict the temperature dependence of specific heat, lattice constant, Grüneisen parameters and coefficient of thermal expansion (CTE) of diamond.

On the unstable stacking criterion for ideal and cracked copper crystals

Abstract The unstable stacking criteria for an ideal copper crystal under homogeneous shearing and for a cracked copper crystal under pure mode II loading are analysed. For the ideal crystal under homogeneous shearing, the unstable stacking energy γ us defined by Rice in 1992 results from shear with no relaxation in the direction normal to the slip plane. For the relaxed shear configuration, the critical condition for unstable stacking does not correspond to the relative displacement Δ = bp /2 where bp is the Burgers vector magnitude of the Shockley partial dislocation, but to the maximum shear stress. Based on this result, the unstable stacking energy y us is defined for the relaxed lattice. For the cracked crystal under pure mode Ii loading, the dislocation configuration corresponding to Δ = bp /2 is a stable state and no instability occurs during the process of dislocation nucleation. The instability takes place at approximately Δ = 3bp /4. An unstable stacking energy y us is defined which corresponds ...

Intrinsic Notch Effect Leads to Breakdown of Griffith Criterion in Graphene

Due to lack of the third dimension in 3D bulk materials, the crack tip in graphene locates on several atoms implying that its fracture behavior can be closely associated with its lattice structure, i.e., the bond length and angle. As the bond length reflects the discrete nature of the atomic structure, theoretical discussion is focused on the concomitant size effect at the nanoscale with few or no reports about the influence of the bond angle. Through the comparisons between theoretical calculations and experimental data, here it is first demonstrated that the bond angle is essential for understanding the fracture behavior in graphene, serving as an intrinsic notch reducing the stress singularity near the crack tip (the intrinsic notch effect), leading to the breakdown of the Griffith criterion in graphene. The work provides a framework for the studying of the brittle fracture in 2D materials, which gives rise to the more reliable device design based on 2D materials. More importantly, the significance of the intrinsic notch effect is profound and far-reaching, paving the way to a more comprehensive and deep understanding of the mechanical properties in nano as well as nanostructured materials.

A CONSTITUTIVE EQUATION OF THERMOELASTICITY FOR SOLID MATERIALS

A new constitutive equation of thermoelasticity for crystals is presented based on the interatomic potential and solid mechanics at finite temperature. Using the new constitutive equation, the calculations for crystal copper and graphene are carried out under different loading paths at different temperatures. The calculated results are in good agreement with those of the previous thermoelasticity constitutive equation based on quantum mechanics, which clearly indicates that our new constitutive equation of thermoelasticity is correct. A lot of comparisons also show that the present theory is more concise and efficient than the previous thermal stress theory in the practical application.

Conductivity Maximum in 3D Graphene Foams

In conventional foams, electrical properties often play a secondary role. However, this scenario becomes different for 3D graphene foams (GrFs). In fact, one of the motivations for synthesizing 3D GrFs is to inherit the remarkable electrical properties of individual graphene sheets. Despite immense experimental efforts to study and improve the electrical properties of 3D GrFs, lack of theoretical studies and understanding limits further progress. The causes to this embarrassing situation are identified as the multiple freedoms introduced by graphene sheets and multiscale nature of this problem. In this article, combined with transport modeling and coarse-grained molecular dynamic (MD) simulations, a theoretical framework is established to systematically study the electrical conducting properties of 3D GrFs with or without deformation. In particular, through large-scale and massive calculations, a general relation between contact area and conductance for two van der Waals bonded graphene sheets is demonstrated, in terms of which the conductivity maximum phenomenon in GrFs is first theoretically proposed and its competition mechanism is explained. Moreover, the theoretical prediction is consistent with previous experimental observations.

In-Plane Heterostructures Enable Internal Stress Assisted Strain Engineering in 2D Materials

Conventional methods to induce strain in 2D materials can hardly catch up with the sharp increase in requirements to design specific strain forms, such as the pseudomagnetic field proposed in graphene, funnel effect of excitons in MoS2 , and also the inverse funnel effect reported in black phosphorus. Therefore, a long-standing challenge in 2D materials strain engineering is to find a feasible scheme that can be used to design given strain forms. In this article, combining the ability of experimentally synthetizing in-plane heterostructures and elegant Eshelby inclusion theory, the possibility of designing strain fields in 2D materials to manipulate physical properties, which is called internal stress assisted strain engineering, is theoretically demonstrated. Particularly, through changing the inclusions size, the stress or strain gradient can be controlled precisely, which is never achieved. By taking advantage of it, the pseudomagnetic field as well as the funnel effect can be accurately designed, which opens an avenue to practical applications for strain engineering in 2D materials.