Oxidative etching mechanism of the diamond (100) surface

John Isaac Enriquez, Fahdzi Muttaqien, Masato Michiuchi, Kouji Inagaki, Masaaki Geshi, Ikutaro Hamada, Yoshitada Morikawa, Oxidative etching mechanism of the diamond (100) surface, Carbon, Volume 174, 2021, Pages 36-51, https://doi.org/10.1016/j.carbon.2020.11.057

Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations

Enriquez J.I.G., Halim H.H., Yamasaki T., et al. Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations. Carbon 226, 119223 (2024); https://doi.org/10.1016/j.carbon.2024.119223.We perform machine learning molecular dynamics simulations to gain an atomic-level understanding of the dependence of the graphitization and thermal degradation behavior of diamond to the (111) and (100) surface facets. The interatomic potential is constructed using graph neural network model, trained using energies and forces from spin-polarized van der Waals-corrected density functional theory calculations. Our results show that the C(111) surface is more susceptible to thermal degradation, which occurs from 2850 K through synchronized bilayer exfoliation mechanism. In comparison, the C(100) surface thermally degrade from a higher temperature of 3680 K through the formation of sp1 carbon chains and amorphous sp2-sp3 carbon network. Due to the dangling bonds at the step edges, the stepped surfaces are more susceptible to thermal degradation compared to the corresponding flat surfaces, with the stepped C(111) and C(100) surfaces thermally degrading from 1810 K to 3070 K, respectively. We propose potential applications of this study in diamond tool wear suppression, diamond polishing, and production of graphene directly from the diamond surface

Phase separation and ferroelectric ordering in charge frustrated LuFe2O4-x

The transmission electron microscopy observations of the charge ordering (CO) which governs the electronic polarization in LuFe2O4-x clearly show the presence of a remarkable phase separation at low temperatures. Two CO ground states are found to adopt the charge modulations of Q1 = (1/3, 1/3, 0) and Q2 = (1/3 + y, 1/3 + y, 3/2), respectively. Our structural study demonstrates that the incommensurately Q2-modulated state is chiefly stable in samples with relatively lower oxygen contents. Data from theoretical simulations of the diffraction suggest that both Q1- and Q2-modulated phases have ferroelectric ordering. The effects of oxygen concentration on the phase separation and electric polarization in this layered system are discussed.Comment: 11 pages, 5 figure

Evolution of grain boundary network topology in 316L austenitic stainless steel during powder hot isostatic pressing

The grain boundary network evolution of 316L austenitic steel powder during its densification by hot isostatic pressing (HIPing) was investigated. While the as-received powder contained a network of random high angle grain boundaries, the fully consolidated specimen had a large fraction of annealing twins, indicating that during densification, the microstructure evolves via recrystallization. By interrupting the HIPing process at different points in time, microstructural changes were tracked quantitatively at every stage using twin boundary fractions, distribution of different types of triple junctions, and the parameters associated with twin related domains (TRDs). Results revealed that, with increase in temperature, (i) the fraction of annealing twins increased steadily, but they mostly were not part of the grain boundary network in the fully consolidated specimen and (ii) the average number of grains within a TRD, the length of longest chain, and twinning polysynthetism increased during HIPing and (iii) the powder characteristics and the HIPing parameters have a strong influence on the development of grain boundary network. Based on the results obtained, possible alterations to the HIPing process are discussed, which could potentially allow twin induced grain boundary engineering

Ferroelectricity from iron valence ordering in rare earth ferrites?

The possibility of multiferroicity arising from charge ordering in LuFe2O4 and structurally related rare earth ferrites is reviewed. Recent experimental work on macroscopic indications of ferroelectricity and microscopic determination of coupled spin and charge order indicates that this scenario does not hold. Understanding the origin of the experimentally observed charge and spin order will require further theoretical work. Other aspects of recent research in these materials, such as geometrical frustration effects, possible electric-field-induced transitions, or orbital order are also briefly treated.Comment: 18 pages, 16 figures; invited Review@RRL, published version has many figures in significantly higher quality; early view accessible via DOI, assigned to issue

Five-parameter grain boundary analysis of a grain boundary-engineered austenitic stainless steel.

Two different grain boundary engineering processing routes for type 304 austenitic stainless steel have been compared. The processing routes involve the application of a small level of strain (5%) through either cold rolling or uni-axial tensile straining followed by high-temperature annealing. Electron backscatter diffraction and orientation mapping have been used to measure the proportions of Sigma3(n) boundary types (in coincidence site lattice notation) and degree of random boundary break-up, in order to gain a measure of the success of the two types of grain boundary engineering treatments. The distribution of grain boundary plane crystallography has also been measured and analyzed in detail using the five-parameter stereological method. There were significant differences between the grain boundary population profiles depending on the type of deformation applied