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Chemical functionalization of diamond surfaces by hydrogen is an important method for controlling the charge state of near-surface fluorescent color centers, an essential process in fabricating devices such as diamond field-effect…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…
We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…
The discovery of high critical temperature (Tc) superconductivity in pressurized La$_3$Ni$_2$O$_7$ has ignited renewed excitement in the search of novel high-Tc superconducting compounds with 3d transition metals. Compared to other…
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…
The High Nitrogen Martensitic Stainless Steel (HNMS) was subjected to three different austenitizing cycles of 1050$^\circ$C, 1075$^\circ$C and 1100$^\circ$C followed by subzero treatment at -70$^\circ$C. The fraction of retained austenite…
Enhanced dynamical fluctuations of RNAs, facilitated by a network of water molecules with strong interactions with RNA, are suspected to be critical in their ability to respond to a variety of cellular signals. Using atomically detailed…
Nitrate reduction to ammonia has attracted much attention for nitrate (NO3-) removal and ammonia (NH3) production. Identifying promising catalyst for active nitrate electroreduction reaction (NO3RR) is critical to realize efficient…
Rapid decline in fossil fuel energy necessitates the immediate need for renewable energy resources. Here, we report a previously unexplored class of nitrides AMN$_2$ keeping renewable energy applications in mind. Using a detailed structure…
Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic elements that can be explored to synthesize materials that…
In this paper we report the effect of hydrogen on the structural properties of AISI-H13 steel nitrogen-implanted samples in low oxygen partial pressure atmosphere. The samples were implanted in a high vacuum chamber by using a broad ion…
Transition metal nitrides have received significant interest for use within plasmonic and optoelectronic devices. However, deposition temperature remains a significant barrier to the integration of transition metal nitrides as plasmonic…
The discovery of metals as catalytic centers for nitrogen reduction reactions has stimulated great enthusiasm for single-atom catalysts. However, the poor activity and low selectivity of available SACs are far away from the industrial…
Hydrogen diffusion and trapping in ferritic steels containing (Ti,Cr)C particles was investigated using electrochemical permeation (EP) and thermal desorption spectroscopy (TDS). The trapping parameters for the test materials were evaluated…
Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…
Hydrogen is a promising clean energy carrier, yet effective and reversible storage remains challenging. AB3-type intermetallic alloys are promising for solid-state hydrogen storage due to intermediate thermodynamic stability and rapid…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…
Amorphous hydrogenated silicon (a-Si:H) is an important material for surface defect passivation of photovoltaic silicon (Si) wafers in order to reduce their recombination losses. The material is however unstable with regards to hydrogen (H)…