For a misfit dislocation,the balance equations satisfied by the displacement fields are modified,and an extra term proportional to the second-order derivative appears in the resulting misfit equation compared with the...For a misfit dislocation,the balance equations satisfied by the displacement fields are modified,and an extra term proportional to the second-order derivative appears in the resulting misfit equation compared with the equation derived by Yao et al.This second-order derivative describes the lattice discreteness effect that arises from the surface effect.The core structure of a misfit dislocation and the change in interfacial spacing that it induces are investigated theoretically in the framework of an improved Peierls-Nabarro equation in which the effect of discreteness is fully taken into account.As an application,the structure of the misfit dislocation for a honeycomb structure in a two-dimensional heterostructure is presented.展开更多
The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and...The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and Ni3Al, the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation. The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γ′ interface and Ni3Al and H impurity on the glide plane can obstruct the glide of misfit dislocation, which is beneficial to improving the mechanical properties of Ni based superalloys.展开更多
Glide dislocations with periodic pentagon-heptagon pairs are investigated within the theory of one-dimensional misfit dislocations in the framework of an improved Peierls–Nabarro(P–N)equation in which the lattice di...Glide dislocations with periodic pentagon-heptagon pairs are investigated within the theory of one-dimensional misfit dislocations in the framework of an improved Peierls–Nabarro(P–N)equation in which the lattice discreteness is fully considered.We find an approximate solution to handle misfit dislocations,where the second-order derivative appears in the improved P–N equation.This result is practical for periodic glide dislocations with narrow width,and those in the BN/AlN heterojunction are studied.The structure of the misfit dislocations and adhesion work are obtained explicitly and verified by first-principles calculations.Compared with shuffle dislocations,the compression force in the tangential direction of glide dislocations has a greater impact on the normal direction,and the contributions of the normal displacement to the interfacial energy cannot simply be ignored.展开更多
Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen–M ¨obius inversion method. We focus on the interface structu...Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen–M ¨obius inversion method. We focus on the interface structure of the metal（111）/Zn O（0001）in this work. The interfacial potentials of Ag–Zn and Ag–O are obtained. These potentials can be used to solve some problems about Ag/Zn O interfacial structure. Three metastable interfacial structures are investigated in order to check these potentials. Using the interfacial potentials we study the procedure of interface fracture in the Ag/Zn O（0001） interface and discuss the change of the energy, stress, and atomic structures in tensile process. The result indicates that the exact misfit dislocation reduces the total energy and softens the fracture process. Meanwhile, the formation and mobility of the vacancy near the interface are observed.展开更多
We modify the anisotropic phase-field crystal model （APFC）, and present a semi-implicit spectral method to numerically solve the dynamic equation of the APFC model. The process results in the acceleration of computa...We modify the anisotropic phase-field crystal model （APFC）, and present a semi-implicit spectral method to numerically solve the dynamic equation of the APFC model. The process results in the acceleration of computations by orders of magnitude relative to the conventional explicit finite-difference scheme, thereby, allowing us to work on a large system and for a long time. The faceting transitions introduced by the increasing anisotropy in crystal growth are then discussed. In particular, we investigate the morphological evolution in heteroepitaxial growth of our model. A new formation mechanism of misfit dislocations caused by vacancy trapping is found. The regular array of misfit dislocations produces a small-angle grain boundary under the right conditions, and it could significantly change the growth orientation of epitaxial layers.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11874093).
文摘For a misfit dislocation,the balance equations satisfied by the displacement fields are modified,and an extra term proportional to the second-order derivative appears in the resulting misfit equation compared with the equation derived by Yao et al.This second-order derivative describes the lattice discreteness effect that arises from the surface effect.The core structure of a misfit dislocation and the change in interfacial spacing that it induces are investigated theoretically in the framework of an improved Peierls-Nabarro equation in which the effect of discreteness is fully taken into account.As an application,the structure of the misfit dislocation for a honeycomb structure in a two-dimensional heterostructure is presented.
基金supported by the National Basic Research Program of China (Grant No.2011CB606402)the National Natural Science Foundation of China (Grant No.51071091)
文摘The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and Ni3Al, the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation. The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γ′ interface and Ni3Al and H impurity on the glide plane can obstruct the glide of misfit dislocation, which is beneficial to improving the mechanical properties of Ni based superalloys.
文摘Glide dislocations with periodic pentagon-heptagon pairs are investigated within the theory of one-dimensional misfit dislocations in the framework of an improved Peierls–Nabarro(P–N)equation in which the lattice discreteness is fully considered.We find an approximate solution to handle misfit dislocations,where the second-order derivative appears in the improved P–N equation.This result is practical for periodic glide dislocations with narrow width,and those in the BN/AlN heterojunction are studied.The structure of the misfit dislocations and adhesion work are obtained explicitly and verified by first-principles calculations.Compared with shuffle dislocations,the compression force in the tangential direction of glide dislocations has a greater impact on the normal direction,and the contributions of the normal displacement to the interfacial energy cannot simply be ignored.
基金Project supported by the National Natural Science Foundation of China(Grant No.50971024)the National Key Basic Research Program of China(Grant No.2011CB606401)
文摘Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen–M ¨obius inversion method. We focus on the interface structure of the metal（111）/Zn O（0001）in this work. The interfacial potentials of Ag–Zn and Ag–O are obtained. These potentials can be used to solve some problems about Ag/Zn O interfacial structure. Three metastable interfacial structures are investigated in order to check these potentials. Using the interfacial potentials we study the procedure of interface fracture in the Ag/Zn O（0001） interface and discuss the change of the energy, stress, and atomic structures in tensile process. The result indicates that the exact misfit dislocation reduces the total energy and softens the fracture process. Meanwhile, the formation and mobility of the vacancy near the interface are observed.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.51075335,51174168,10902086,and 51274167)the NPU Foundation for Fundamental Research,China (Grant Nos. 201109 and NPU-FFR-JC201005)
文摘We modify the anisotropic phase-field crystal model （APFC）, and present a semi-implicit spectral method to numerically solve the dynamic equation of the APFC model. The process results in the acceleration of computations by orders of magnitude relative to the conventional explicit finite-difference scheme, thereby, allowing us to work on a large system and for a long time. The faceting transitions introduced by the increasing anisotropy in crystal growth are then discussed. In particular, we investigate the morphological evolution in heteroepitaxial growth of our model. A new formation mechanism of misfit dislocations caused by vacancy trapping is found. The regular array of misfit dislocations produces a small-angle grain boundary under the right conditions, and it could significantly change the growth orientation of epitaxial layers.
