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Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope, it is of interest to explore whether extended defects in crystals such as dislocations or grain boundaries will result in measurable changes of the phonon densities of states (dos) that are reflected in the spectra. Phonon densities of states were calculated for a set of high angle grain boundaries in silicon. The boundaries are modeled by supercells with up to 160 atoms, and the vibrational densities of states were calculated by taking the Fourier transform of the velocity–velocity autocorrelation function from molecular dynamics simulations with larger supercells doubled in all three directions. In selected cases, the results were checked on the original supercells by comparison with the densities of states obtained by diagonalizing the dynamical matrix calculated using density functional theory. Near the core of the grain boundary, the height of the optic phonon peak in the dos at 60 meV was suppressed relative to features due to acoustic phonons that are largely unchanged relative to their bulk values. This can be attributed to the variation in the strength of bonds in grain boundary core regions where there is a range of bond lengths. 

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development. 

Ceria has proven to be an excellent ion-transport and ion-exchange material when used in polycrystalline form and with a high-concentration of aliovalent doped cations. Despite its widespread application, the impact of atomic-scale defects in this material are scarcely studied and poorly understood. In this article, using first-principles simulations, we provide a fundamental understanding of the atomic-structure, thermodynamic stability and electronic properties of undoped grain-boundaries (GBs) and alkaline-earth metal (AEM) doped GBs in ceria. Using density-functional theory simulations, with a GGA+U functional, we find the 3 (111)/[101] GB is thermodynamically more stable than the 3 (121)/[101] GB due to the larger atomic coherency in the 3 (111)/[101] GB plane. We dope the GBs with 20% [M]GB (M=Be, Mg, Ca, Sr, and Ba) and find that the GB energies have a parabolic dependence on the size of solutes,the interfacial strain and the packing density of the GB. We see a stabilization of the GBs upon Ca, Sr and Ba doping whereas Be and Mg render them thermodynamically unstable. The electronic density of states reveal that no defect states are present in or above the band gap of the AEM doped ceria, which is highly conducive to maintain low electronic mobility in this ionic conductor. The electronic properties, unlike the thermodynamic stability, exhibit complex inter-dependence on the structure and chemistry of the host and the solutes. This work makes advances in the atomic-scale understanding of aliovalent cation doped ceria GBs serving as an anchor to future studies that can focus on understanding and improving ionic-transport. 

Recent studies have demonstrated that tellurene is a van der Waals (vdW) two-dimensional material with potential optoelectronic and thermoelectric applications as a result of its pseudo-one-dimensional structure and properties. Here, we report on the pressure induced anomalous phase transition of tellurium nanoribbons. The observation of clean phase transitions was made possible with high quality single crystalline Te nanoribbons that are synthesized by hydrothermal reaction growth. The results show that phase transition has a large pressure hysteresis and multiple competing phases: during compression, the phase transition is sudden and takes place from trigonal to orthorhombic phase at 6.5 GPa. Orthorhombic phase remains stable up to higher pressures (15 GPa). In contrast, phase transition is not sudden during decompression, but orthorhombic and trigonal phases co-exist between 6.9 to 3.4 GPa. Grüneisen parameter calculations further confirm the presence of co-existing phases and suggest hysteretic phase change behavior. Finally, orthorhombic to trigonal phase transition occurs at 3.4 GPa which means overall pressure hysteresis is around 3.1 GPa.