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This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field

BTF --- TATB --- CL-20 --- cocrystal --- energetic materials --- shock sensitivity --- large-scale ab initio molecular dynamics simulations --- AlN --- low-dimensional material --- atomic cluster --- electronic structure --- HSE06 hybrid functional --- CsPbBr3 --- CsPb2Br5 --- solvent polarity --- CTAB --- phase transition --- high-entropy alloys --- generalized stacking fault energy --- first-principles --- interfacial energy --- surface energy --- nanoparticles --- gold --- ab initio --- molecular mechanics --- fcc Ni --- tilt Σ5(210) grain boundary --- vacancy --- Si and Al impurity --- grain boundary energy --- segregation energy --- defects binding energies --- magnetism --- ferroelectricity --- SnTe --- nanoribbon --- nanoflakes --- critical size --- density-functional theory --- thermodynamics --- silver --- decahedron --- excess energy --- ab initio calculations --- dye-sensitized solar cells --- azobenzene --- density functional theory --- topological insulators --- magnetic doping --- defects --- environment and health --- first-principles physics --- DFT --- hazardous gas --- n/a

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In recent years, people have tended to adjust the degree of order/disorder to explore new materials. The degree of order/disorder can be measured by entropy, and it can be divided into two parts: topological disordering and chemical disordering. The former mainly refers to order in the spatial configuration, e.g., amorphous alloys which show short-range ordering but without long-range ordering, while the latter mainly refers to the order in the chemical occupancy, that is to say, the components can replace each other, and typical representatives are high-entropy alloy (HEAs). HEAs, in sharp contrast to traditional alloys based on one or two principal elements, have one striking characteristic: their unusually high entropy of mixing. They have not received much noticed until the review paper entitled “Microstructure and Properties of High-Entropy Alloys” was published in 2014 in the journal of Progress in Materials Science. Numerous reports have shown they exhibit five recognized performance characteristics, namely, strength–plasticity trade-off breaking, irradiation tolerance, corrosion resistance, high-impact toughness within a wider temperature range, and high thermal stability. So far, the development of HEAs has gone through three main stages: 1. Quinary equal-atomic single-phase solid solution alloys; 2. Quaternary or quinary non-equal-atomic multiphase alloys; 3. Medium-entropy alloys, high-entropy fibers, high-entropy films, lightweight HEAs, etc. Nowadays, more in-depth research on high-entropy alloys is urgently needed.

high-entropy alloys --- alloys design --- lightweight alloys --- high entropy alloys --- elemental addition --- annealing treatment --- magnetic property --- microhardness --- in situ X-ray diffraction --- grain refinement --- thermoelectric properties --- scandium effect --- HEA --- high-entropy alloy --- CCA --- compositionally complex alloy --- phase composition --- microstructure --- wear behaviour --- metal matrix composites --- mechanical properties --- high-entropy films --- phase structures --- hardness --- solid-solution --- interstitial phase --- transmission electron microscopy --- compositionally complex alloys --- CrFeCoNi(Nb,Mo) --- corrosion --- sulfuric acid --- sodium chloride --- entropy --- multicomponent --- differential scanning calorimetry (DSC) --- specific heat --- stacking-fault energy --- density functional theory --- nanoscaled high-entropy alloys --- nanodisturbances --- phase transformations --- atomic-scale unstable --- mechanical alloying --- spark plasma sintering --- nanoprecipitates --- annealing --- phase constituent --- ion irradiation --- hardening behavior --- volume swelling --- medium entropy alloy --- high-pressure torsion --- partial recrystallization --- tensile strength --- high-entropy alloys (HEAs) --- phase constitution --- magnetic properties --- Curie temperature --- phase transition --- precipitation --- strengthening --- coherent microstructure --- conventional alloys --- nanocrystalline materials --- high entropy alloy --- sputtering --- deformation and fracture --- strain rate sensitivity --- liquid phase separation --- immiscible alloys --- HEAs --- multicomponent alloys --- miscibility gaps --- multi-principal element alloys --- MPEAs --- complex concentrated alloys --- CCAs --- electron microscopy --- plasticity methods --- plasticity --- serration behavior --- alloy design --- structural metals --- CALPHAD --- solid-solution alloys --- lattice distortion --- phase transformation --- (CoCrFeNi)100−xMox alloys --- corrosion behavior --- gamma double prime nanoparticles --- elemental partitioning --- atom probe tomography --- first-principles calculations --- bcc --- phase stability --- composition scanning --- laser cladding --- high-entropy alloy coating --- AZ91D magnesium alloy --- wear --- kinetics --- deformation --- thermal expansion --- diamond --- composite --- powder metallurgy --- additive manufacturing --- low-activation high-entropy alloys (HEAs) --- high-temperature structural alloys --- microstructures --- compressive properties --- heat-softening resistance --- tensile creep behavior --- microstructural evolution --- creep mechanism --- first-principles calculation --- maximum entropy --- elastic property --- mechanical property --- recrystallization --- laser metal deposition --- elemental powder --- graded material --- refractory high-entropy alloys --- elevated-temperature yield strength --- solid solution strengthening effect --- bulk metallic glass --- complex stress field --- shear band --- flow serration --- deformation mechanism --- ab initio --- configuration entropy --- matrix formulation --- cluster expansion --- cluster variation method --- monte carlo --- thermodynamic integration --- (AlCrTiZrV)-Six-N films --- nanocomposite structure --- refractory high entropy alloys --- medium entropy alloys, mechanical properties --- thin films --- deformation behaviors --- nanocrystalline --- coating --- interface --- mechanical characterization --- high pressure --- polymorphic transition --- solidification --- eutectic dendrites --- hierarchical nanotwins --- precipitation kinetics --- strengthening mechanisms --- elongation prediction --- welding --- Hall–Petch (H–P) effect --- lattice constants --- high-entropy ceramic --- solid-state diffusion --- phase evolution --- mechanical behaviors --- high-entropy film --- low-activation alloys