Related papers: Compositional Complexity-Induced Ultralow Friction…
Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the…
Zr-based MXenes recently attracted attention because of its experimental preparation showing temperature stability, mechanical strength, and promising energy, sensoric, and electrochemistry applications. However, necessary theoretical…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Ternary transition-metal nitrides with layered crystal structures host anisotropic bonding and reduced dimensionality that may enable unconventional electronic and magnetic behavior. Yet, synthesis of such nitride thin films remains…
Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data…
The ultra-low kinetic friction F_k of 2D structurally superlubric interfaces, connected with the fast motion of the incommensurate moir\'e pattern, is often invoked for its linear increase with velocity v_0 and area A, but never seriously…
Transition-metal nitrides in {\eta}-carbide type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to the difficulty of stabilizing nitrogen-poor ternaries…
Titanium MXenes are two-dimensional inorganic structures composed of titanium and carbon or nitrogen elements, with distinctive electronic, thermal and mechanical properties. Despite the extensive experimental investigation, there is a…
Molecular dynamics study of a thin (one to five layers) lubricant film between two substrates in moving contact are performed using Langevin equations with an external damping coefficient depending on distance and velocity of atoms relative…
MXenes are two-dimensional materials composed of transition metals and light elements, known for their high conductivity and versatile surface chemistry. The introduction of spin centers via doping can lead to promising materials for…
When two different electronic materials are brought together, the resultant interface often shows unexpected quantum phenomena, including interfacial superconductivity and Fu-Kane topological superconductivity (TSC). Here, we use molecular…
Since the discovery of high-entropy superconductors in 2014, superconductivity has remained a focal point of interest in medium- and high-entropy alloys (MEAs-HEAs). Here, we report a series of (Ti0.33Hf0.33Ta0.33)1-xNbx MEA superconductors…
Transition metal dichalcogenide (TMD) coatings have attracted enormous scientific and industrial interest due to their outstanding tribological behavior. The paradigmatic example is MoS2, even though selenides and tellurides have…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…
A medium Mn steel of composition Fe-4.8Mn-2.8Al-1.5Si-0.51C (wt.\%) was processed to obtain two different microstructures representing two different approaches in the hot rolling mill, resulting in equiaxed vs. a mixed equiaxed and lamellar…
High-entropy oxides (HEOs) are a new class of materials that are promising for a wide range of applications. Designing HEOs needs to consider both geometric compatibility and electrical equilibrium. However, there is currently no available…
The class of unconventional superconductors, particularly noncentrosymmetric superconductors, has been highly considered as potential materials for understanding the complex properties of quantum materials. Here, five previously unreported…