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1. A multiscale study of misfit dislocations in PbTe/PbSe(001) heteroepitaxy

   https://doi.org/10.1557/jmr.2019.69  

   Li, Yang; Fan, Zhaochuan; Li, Weixuan; McDowell, David L.; Chen, Youping (April 2019, Journal of Materials Research)

   In this work, we investigate misfit dislocations in PbTe/PbSe heteroepitaxial systems using the concurrent atomistic–continuum (CAC) method. A potential model containing the long-range Coulombic interaction and short-range Buckingham potential is developed for the system. By considering the minimum potential energy of relaxed interface structures for various initial conditions and PbTe layer thicknesses, the equilibrium structure of misfit dislocations and the dislocation spacings in PbTe/PbSe(001) heteroepitaxial thin films are obtained as a function of the PbTe layer thicknesses grown on a PbSe substrate. The critical layer thickness above which misfit dislocations inevitably form, the structure of the misfit dislocations at the interfaces, and the dependence of average dislocation spacing on PbTe layer thickness are obtained and discussed. The simulation results provide an explanation for the narrowing of the spread of the distribution of misfit dislocation spacing as layer thickness increases in PbTe/PbSe(001) heteroepitaxy. 

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2. Dislocation formation in the heteroepitaxial growth of PbSe/PbTe systems

   https://doi.org/10.1016/j.actamat.2023.119308  

   Li, Yang; Gu, Boyang; Diaz, Adrian; Phillpot, Simon R.; McDowell, David L.; Chen, Youping (November 2023, Acta Materialia)

   The paper presents a multiscale study of the kinetic processes of the heteroepitaxial growth of the PbSe/PbTe (111) and PbTe/PbSe(001) systems, using the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. The CAC simulations have reproduced the Stranski–Krastanov growth mode and the layer-by-layer growth mode of the two systems, respectively; the pyramid-shaped island morphology of the PbSe epilayer on PbTe (111), the square-like misfit dislocation networks within the PbTe/PbSe(001) interface, and the critical thickness for the PbTe/PbSe(001) system at which coherent interfaces transit to semi-coherent interfaces with the formation of misfit dislocations, all in good agreement with experimental observations. Four types of misfit dislocations are found to form during the growth of the two PbTe/PbSe heterosystems, and hexagonal-like misfit dislocation networks are observed within the PbSe/PbTe(111) interfaces. The growth processes, including the formation of misfit dislocations, have been visualized. Dislocation half-loops have been observed to nucleate from the epilayer surfaces. These half-loops extend towards the interface by climb or glide motions, interact with other half-loops, and form misfit dislocation networks at the interfaces and threading dislocations extending from interfaces to epilayer surfaces. The dominant types of misfit dislocations in both systems are found to be those with Burgers vectors parallel to the interfaces, whereas the misfit dislocations with Burgers vectors inclined to the interface have a low likelihood of generation and tend to annihilate. The size of the substrate is demonstrated to have a significant effect on the formation, evolution, and distribution of dislocations on the growth of PbSe on PbTe(111). 

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3. Effects of misfit dislocations and dislocation mobility on thermal boundary resistance of PbTe/PbSe interfaces

   https://doi.org/10.1016/j.commatsci.2024.112828  

   Taormina, Nicholas; Li, Yang; Phillpot, Simon; Chen, Youping (February 2024, Computational Materials Science)

   We present a molecular dynamics study of the thermal transport properties of PbTe/PbSe (111) and PbTe/PbSe (100) interfaces at room temperature. The PbTe/PbSe heterostructures are obtained through simulations of the kinetic processes of direct bonding of PbTe and PbSe crystals. The atomic-scale dislocation core structures and the misfit dislocation networks in the heterostructures obtained in the simulations are found to closely match experimental data. Two types of heat transfer experiments are then simulated: a heat-sink heat-source experiment and an ultrashort heat pulse experiment. Thermal boundary resistance is calculated for three distinct interface types: coherent, semi-coherent, and semi-coherent with pinned dislocations. Both types of simulations consistently capture the significant role of the misfit dislocations on thermal resistance. The effect of the mobility of dislocations on thermal resistance is demonstrated for the first time through comparing the thermal boundary resistance of interfaces containing pinned dislocations and with those containing unpinned dislocations. In addition, the thermal boundary resistance is found to strongly depend on the length of the specimen and the area of the interface. 

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4. A new semiconductor: Ti0.5Mg0.5N(001)

   https://doi.org/10.1109/NANOTECH.2018.8653564  

   Wang, Baiwei; Gall, Daniel (November 2018, 2018 IEEE Nanotechnology Symposium (ANTS), Albany, NY, 2018)

   Ti0.5Mg0.5N has recently been predicted to be a semiconductor with a 1.3 eV band gap and promising properties for thermoelectric and plasmonic devices. As a first step towards experimental validation, epitaxial Ti0.5Mg0.5N(001) layers are deposited on MgO(001) by reactive magnetron co-sputtering from titanium and magnesium targets at 600 °C in pure N2 atmospheres. X-ray diffraction ω-2θ scans, ω-rocking curves, φ-scans, and high resolution reciprocal space maps show that Ti0.5Mg0.5N alloys form a pseudobinary rocksalt structure and are single crystals with a cube-on-cube epitaxial relationship with the substrate: (001)TiMgN║(001)MgO and [100]TiMgN║[100]MgO. A 275-nm-thick Ti0.5Mg0.5N layer is fully relaxed and exhibits a 002 ω-rocking curve width ω = 0.73°, while a 36-nm-thick layer is fully strained and has a ω = 0.49°. These results indicate a thickness-dependent strain state which suggests a critical thickness for misfit dislocation nucleation and glide which is between 36 and 275 nm. A measured negative temperature coefficient of resistivity in combination with a low optical absorption coefficient of 0.25 × 105 cm 1 for λ = 740 nm, and a vanishing density of states at the Fermi level measured by x-ray photoelectron spectroscopy support the prediction that Ti0.5Mg0.5N is a semiconductor. 

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5. Micropillar compression of single-crystal single-phase (Co, Cu, Mg, Ni, Zn)O

   https://doi.org/10.1063/5.0211263  

   Norman, Jacob_E; Wang, Xin; Dupuy, Alexander_D; Schoenung, Julie_M (July 2024, Applied Physics Letters)

   Bulk, polycrystalline (Co, Cu, Mg, Ni, Zn)O was synthesized using solid-state sintering. Micropillars were prepared and mechanically deformed along three crystallographic orientations: (001), (101), and (111). Pillars (001) and (111) cracked, while Pillar (101) remained intact. Pillars (001) and (101) exhibited activated slip systems, confirmed by a large stress drop, and the presence of slip bands, respectively. Schmid factor (SF) analysis was performed to examine the effect of grain orientations on dislocation activity and slip behavior. SF values range from 0 to 0.5, with non-zero values indicating potential for slip. Six slip systems exist in the (Co, Cu, Mg, Ni, Zn)O rock salt crystal structure: 1/2⟨110⟩11¯0. For the (001) orientation, four slip systems are potentially active (SF = 0.5). For the (101) orientation, there are four potentially active slip systems (SF = 0.25). For the (111) orientation, no potentially active slips systems exist (SF = 0). Dislocation structures, which were observed post-compression via transmission electron microscopy, demonstrated variations in size, number, and distribution across the pillar, depending on micropillar orientation. Entangled dislocations created misorientation in Pillar (001), which led to the possible formation of subgrains, while singular dislocations were observed in Pillar (101), and a lack of dislocations was observed in Pillar (111). Zener–Stroh type dislocation entanglement-mediated cracking is the proposed cause of the transgranular-type cracks in Pillar (001). The possible subgrain formation, or lack of formation, respectively, caused intergranular-type cracks to additionally form in Pillar (001), while Pillar (111) only exhibited transgranular-type brittle fracture. In combination, these findings highlight the importance of dislocation activity, without the need for elevated temperature, and grain orientation in controlling the mechanical deformation response in single-phase (Co, Cu, Mg, Ni, Zn)O. 

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