Micro Defects Evolution of Nickel-Based Single Crystal Superalloys during Shear Deformation:A Molecular Dynamics Study

Nickel-based single crystal superalloys have become the main structural materials of the aero-engines due to excellent high-temperature strength.The micro defects evolution of nickel-based single crystal superalloys under shear deformation was investigated by molecular dynamics(MD)simulations in the present study.It is found that the interfacial dislocations decompose into Shockley dislocations under low shear stress,resulting in the plastic deformation of the Ni phase.The initial plastic deformation of the Ni3Al phase is caused by Shockley dislocations cutting into the Ni3Al phase.The following deformation from low temperature to medium temperature is controlled by dislocation slip,but the deformation at high temperature is changed.It is also found that the microvoid evolution can be divided into void growth and coalescence during shear deformation.The microvoid could prevent dislocation entanglement,accelerate dislocation decomposition,and promote earlier plastic deformation under relatively low temperatures.

Impact Analysis of Microscopic Defect Types on the Macroscopic Crack Propagation in Sintered Silver Nanoparticles

Sintered silver nanoparticles(AgNPs)arewidely used in high-power electronics due to their exceptional properties.However,the material reliability is significantly affected by various microscopic defects.In this work,the three primary micro-defect types at potential stress concentrations in sintered AgNPs are identified,categorized,and quantified.Molecular dynamics(MD)simulations are employed to observe the failure evolution of different microscopic defects.The dominant mechanisms responsible for this evolution are dislocation nucleation and dislocation motion.At the same time,this paper clarifies the quantitative relationship between the tensile strain amount and the failure mechanism transitions of the three defect types by defining key strain points.The impact of defect types on the failure process is also discussed.Furthermore,traction-separation curves extracted from microscopic defect evolutions serve as a bridge to connect the macro-scale model.The validity of the crack propagation model is confirmed through tensile tests.Finally,we thoroughly analyze how micro-defect types influence macro-crack propagation and attempt to find supporting evidence from the MD model.Our findings provide a multi-perspective reference for the reliability analysis of sintered AgNPs.

Mechanism of defect evolution in H^(+)and He^(+)implanted InP

The defect evolution in InP with the 75 keV H^(+)and 115 keV He^(+)implantation at room temperature after subsequent annealing has been investigated in detail.With the same ion implantation fluence,the He^(+)implantation caused much broader damage distribution accompanied by much higher out-of-plane strain with respect to the H^(+)implanted InP.After annealing,the H^(+)implanted InP did not show any blistering or exfoliation on the surface even at the high fluence and the H2 molecules were stored in the heterogeneously oriented platelet defects.However,the He molecules were stored into the large bubbles which relaxed toward the free surface,creating blisters at the high fluence.

Formation of I1 stacking fault by deformation defect evolution from grain boundaries in Mg

I_(1)stacking faults(SFs)in Mg alloys are regarded as the nucleation sites of<c+a>dislocations that are critical for these alloys to achieve high ductility.Previously it was proposed that the formation of I_(1)SFs requires the accumulations of a large number of vacancies,which are difficult to achieve at low temperatures.In this study,molecular dynamics(MD)and molecular statics(MS)simulations based on empirical interatomic potentials were applied to investigate the deformation defect evolutions from the symmetric tilt grain boundaries(GBs)in Mg and Mg-Y alloys under external loading along<c>-axis.The results show the planar faults(PFs)on Pyramidal I planes first appear due to the nucleation and glide of(1/2 c+p)partial dislocations from GBs,where p=1/3(1010).These partial dislocations with pyramidal PFs interact with other defects,including pyramidal PFs themselves,GBs,and ppartial dislocations,generating a large amount of I_(1)SFs.Detailed analyses show the nucleation and growth of I_(1)SFs are achieved by atomic shuffle events and deformation defect reactions without the requirements of vacancy diffusion.Our simulations also suggest the Y clusters at GBs can reduce the critical stress for the formation of pyramidal PFs and I_(1)SFs,which provide a possible reason for the experimental observations that Y promotes the<c+a>dislocation activities.

From microstructure evolution to thermoelectric and mechanical properties enhancement of SnSe

Defect existing form and its evolution play an important role in the thermoelectric transport process. Here different forms of Pb into the Sn Se system were introduced in order to improve the thermoelectric and mechanical properties of Sn Se. Pb/Sn Se samples were fabricated by vacuum melting, solid phase diffusion,spark plasma sintering and annealing treatment. The element valence mapping diagram and the X-ray photoelectron spectra(XPS) characteristic peaks of Pb show that a certain amount of elemental Pb exists in the initial state, and evolves into Pb^(2+)ion after annealing treatment. The micro-structure evolution leads to significant enhancement of the power factor and the ZT value. The power factor(PF) and the ZT value for Pb/Sn Se increases to 623 μW/m/K^(2) and 1.12 at 773 K after annealing treatment, respectively.Compared with Sn Se matrix, the hardness and fracture toughness of Pb/Sn Se samples increased by about40% and 10%, respectively. Reasonable control of microstructure evolution is expected to be a design idea to improve thermoelectric and mechanical properties of Sn Se.

Factors affecting photocatalytic performance through the evolution of the properties due to the phase transition from NaBiO_(3)·2H_(2)O to BiO_(2−x)

The phase transition process of a photocatalytic system from NaBiO_(3)·2H_(2)O to BiO_(2−x) has been investigated to understand the important factors that affect photocatalytic performance in a composite system. It is found that a proper amount of BiO2−x on the surface of NaBiO_(3)·2H_(2)O could effectively suppress the electron/hole recombination and increase the exposed reactive sites for photocatalytic reaction. A fully covered BiO2−x on NaBiO3·2H2O results in a dramatical decrease of photocatalytic degradation of dye. An over long hydrothermal process can result in BiO_(2−x) with reduced oxygen vacancies, which degrades the photocatalytic activity. Furthermore, the photocatalytic reduction ability of CO_(2) conversion has been investigated, indicating that the surface activity to different reactants also directly affects the catalytic performance. The investigation of the gradient phase transition process presents a clear guidance to construct a desired photocatalytic system, in addition to selecting gradient materials with suitable bandgap structure and a morphology with different fraction and distribution of each component. The defect evolution of each component during construction of a composite is also an important factor that should be optimized and considered in making a composite to achieve high photocatalytic efficiency.

Fragility under shocking: molecular dynamics insights into defect evolutions in tungsten lattice

Tungsten has promising applications in high-radiation,high-erosion and high-impact environments.Laser peening is an effective method to enhance the surface mechanical properties of tungsten materials.However,the ultrafast dynamic mechanism of defect evolutions induced by laser shockwave in tungsten lattice is unclear.Here,we investigated the evolutions and interactions of various defects under ultrafast compressive process in tungsten lattice using molecular dynamic method.The results confirm the brittleness of tungsten and reveal that void can reduce the yield strain and strength of the tungsten lattice by accelerating defect mesh extension and promoting the dislocation nucleation around itself.Dislocation density is increased with compressive strain rate.Meanwhile,dislocation multiplication and motion reduce the elastic stage and play a dominant role during the plastic deformation of tungsten lattice.Additionally,void can disrupt the dislocation displacement and promote the pinning effect on dislocations by defect mesh extension.

Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb_(0.75)ZrTiV_(0.5)

The stability of small vacancy clusters including divacancy,trivacancy and tetravacancy has been studied in body-centered cubic high-entropy alloy Nb_(0.75)ZrTiV_(0.5) in structures of random solid solution and short-range order by first-principles calculations and molecular dynamics simulations.Different from conventional body-centered cubic metals,the tightly bound configurations have a lower structural stability and are not preferred energetically in the studied high-entropy alloy.Instability of vacancy configurations leads to vacancy-atom exchanges that favor less compact configurations.The formation energy of small vacancy clusters is much smaller than its constituent elements of Nb and V due to the large structural adjustment induced by severe local lattice distortion.The difference in local lattice distortion and elemental arrangement in the vacancy neighborhood leads to significant site-to-site variation in vacancy cluster energy and configuration.The formation energy has a strong correlation with the local energy state of the vacancy configuration and the extent of structural relaxation.Compared to random solid solution,the structure of short-range order has a higher stability for the most compact cluster configurations and tends to have higher vacancy cluster formation energy.According to classical molecular dynamics simulations of cluster diffusion at high temperature,the studied high-entropy alloy has a higher probability of cluster dissociation compared to Nb and V.The unconventional energetics of small vacancy clusters is expected to have a profound impact on their generation,diffusion,dissociation,coalescence,as well as the defect microstructure evolution during irradiation.