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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

Research & information: general --- 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 --- 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

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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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This book contains thirty articles on various topics related to the corrosion and protection of metallic materials. This topic is of strong actuality both due to the aging of plants and infrastructures that require checks and maintenance, and to the use of traditional materials in increasingly aggressive environments, added to the need of changing the current anti-corrosion systems with less environmental impact methods. Finally, the new development of innovative materials, such as additive manufacturing or high-entropy alloys, needs the characterization of their corrosion behavior. In this issue, there are works on new alloys obtained for additive manufacturing or high entropy, on the study of corrosion and stress corrosion cracking and hydrogen embrittlement mechanisms, through electrochemical and microscopical techniques, studies on low environmental impact inhibitors and biocides, as well as ceramic and metal protective coatings. Finally, there are works on the study of the residual mechanical resistance of corroded infrastructures and on monitoring and non-destructive control. In this way, the book therefore offers a somewhat varied panorama of research trends in the field.

Research & information: general --- corrosion --- XPS --- J55 steel --- carbon dioxide --- molecular dynamic simulation --- microbial corrosion --- sulfate-reducing bacteria --- biocides --- electrochemical test --- confocal laser scanning microscopy --- atomic layer deposition --- corrosion protection --- copper --- aluminum oxide --- titanium oxide --- nanolaminate --- electrochemical impedance spectroscopy --- barrier coatings --- bearing steels --- martensitic stainless steel --- aerospace --- atomic force microscopy (AFM) --- scanning Kelvin probe microscopy (SKPFM) --- nanoscale --- electrochemistry --- wear --- Pyrowear 675/AMS 5930 --- ductility --- mechanical properties --- reinforced concrete --- tensile strength --- equivalent steel --- trunk gas pipelines --- hydrogen embrittlement --- hydrogen adsorption --- pipeline inner surface --- cathodic protection current --- hydrogen distribution --- additive manufacturing --- alloy 625 --- selective corrosion --- oil and gas --- materials qualification --- kraft lignin --- polymer --- corrosion resistant --- iron --- acid inhibition --- CrFeCoNiNbx alloys --- microstructure --- hardness --- corrosion property --- magnesium alloy --- stress corrosion cracking --- hydrogen --- fractography methods --- corrosion resistance --- magnetoelasticity --- magnetoelastic sensor --- intergranular corrosion --- sensitization --- austenitic stainless steel --- grain boundary --- grain boundary structure --- corrosion of steel --- riveted bridges --- degradation --- load-carrying capacity --- thermal spray --- zinc --- steel --- zirconium corrosion --- zircalloy clad --- Zr hydride --- nuclear reactor --- Ni-W alloy coating --- heat treatment --- iron corrosion --- SEM --- Raman spectroscopy --- biogenic minerals --- bacterial iron reduction --- cultural heritage --- conservation-restoration --- corrosion stabilization --- corrosion damage --- ultrasonic wave propagation imaging --- root mean square --- dispersion curves --- Rayleigh–Lamb equation --- Fourier transform --- zinc alloys --- Zamak --- Zn-Al alloys --- nickel-aluminum bronze --- cast defects --- electrochemical corrosion --- mechanism --- alternating current --- cathodic protection --- carbon steel --- pipeline --- AC interference corrosion --- AC corrosion assessment --- protection criteria --- corrosion mechanism --- chitosan --- lignosulfonate --- sulfate reducing bacteria --- biofilm --- impedance spectroscopy --- electropolishing --- stainless steel --- surface roughness --- microhardness --- stress-corrosion cracking --- friction stir welding (FSW) --- AA7075 --- pure iron --- groundwater --- corrosion behavior --- ions --- temperature --- hot stamping steel --- AlSi-based coating --- electrodeposited paint --- Zn --- Mg --- hydrogen induced cracking --- sulfide stress cracking --- sour --- hydrogen permeation --- diffusion --- high-strength wires --- potentiodynamic polarization --- metallography --- fracture morphology --- metal additive manufacturing --- aluminium alloys --- corrosion behaviour --- Nb-Si based alloy --- MoSi2-ZrB2 coating --- atmospheric plasma --- oxidation

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The present collection of articles focuses on the mechanical strength properties at micro- and nanoscale dimensions of body-centered cubic, face-centered cubic and hexagonal close-packed crystal structures. The advent of micro-pillar test specimens is shown to provide a new dimensional scale for the investigation of crystal deformation properties. The ultra-small dimensional scale at which these properties are measured is shown to approach the atomic-scale level at which model dislocation mechanics descriptions of crystal slip and deformation twinning behaviors are proposed to be operative, including the achievement of atomic force microscopic measurements of dislocation pile-up interactions with crystal grain boundaries or with hard surface coatings. A special advantage of engineering designs made at such small crystal and polycrystalline dimensions is the achievement of an approximate order-of-magnitude increase in mechanical strength levels. Reasonable extrapolation of macro-scale continuum mechanics descriptions of crystal strength properties at micro- to nano-indentation hardness measurements are demonstrated, in addition to reports on persistent slip band observations and fatigue cracking behaviors. High-entropy alloy, superalloy and energetic crystal properties are reported along with descriptions of deformation rate sensitivities, grain boundary structures, nano-cutting, void nucleation/growth micromechanics and micro-composite electrical properties.

Technology: general issues --- crystal strength --- micro-crystals --- nano-crystals --- nano-polycrystals --- nano-wires --- whiskers --- pillars --- dislocations --- hardness --- crystal size dependencies --- fracture --- strain rate sensitivity --- temperature effect --- indentation size effect --- theoretical model --- nano-indentation --- crack growth --- dislocation models --- pile-ups --- kitagawa-takahashi diagram --- fracture mechanics --- internal stresses --- molecular dynamics simulations --- BCC Fe nanowires --- twin boundaries --- de-twinning --- micromechanical testing --- micro-pillar --- bi-crystal --- discrete dislocation pile-up --- grain boundary --- free surface --- anisotropic elasticity --- crystallographic slip --- molecular dynamics --- nanocutting --- iron --- cutting theory --- ab initio calculations --- hydrogen embrittlement --- cohesive strength --- multiaxial loading --- strain rate --- molecular dynamics simulation --- activation volume --- grain growth --- indentation creep --- size effect --- geometrically necessary dislocations --- FeCrAl --- micropillar --- dislocation --- strain hardening --- crystal plasticity simulations --- persistent slip band --- surface hard coating --- fatigue crack initiation --- fatigue --- cyclic deformation --- internal stress --- copper single crystal --- rafting behavior --- phase-field simulation --- crystal plasticity theory --- mechanical property --- ultrafine-grained materials --- intermetallic compounds --- B2 phase --- strain hardening behavior --- synchrotron radiation X-ray diffraction --- HMX --- elastic properties --- linear complexions --- strength --- lattice distortive transformations --- dislocation emission --- grain boundaries --- nanomaterials --- Hall-Petch relation --- metals and alloys --- interfacial delamination --- nucleation --- void formation --- cracking --- alloys --- nanocrystalline --- thermal stability --- IN718 alloy --- dislocation plasticity --- twinning --- miniaturised testing --- in situ electron microscopy --- magnesium --- anode --- tin sulfide --- lithium ion battery --- conversion reaction --- nanoflower --- rapid solidification --- compression --- crystal strength --- micro-crystals --- nano-crystals --- nano-polycrystals --- nano-wires --- whiskers --- pillars --- dislocations --- hardness --- crystal size dependencies --- fracture --- strain rate sensitivity --- temperature effect --- indentation size effect --- theoretical model --- nano-indentation --- crack growth --- dislocation models --- pile-ups --- kitagawa-takahashi diagram --- fracture mechanics --- internal stresses --- molecular dynamics simulations --- BCC Fe nanowires --- twin boundaries --- de-twinning --- micromechanical testing --- micro-pillar --- bi-crystal --- discrete dislocation pile-up --- grain boundary --- free surface --- anisotropic elasticity --- crystallographic slip --- molecular dynamics --- nanocutting --- iron --- cutting theory --- ab initio calculations --- hydrogen embrittlement --- cohesive strength --- multiaxial loading --- strain rate --- molecular dynamics simulation --- activation volume --- grain growth --- indentation creep --- size effect --- geometrically necessary dislocations --- FeCrAl --- micropillar --- dislocation --- strain hardening --- crystal plasticity simulations --- persistent slip band --- surface hard coating --- fatigue crack initiation --- fatigue --- cyclic deformation --- internal stress --- copper single crystal --- rafting behavior --- phase-field simulation --- crystal plasticity theory --- mechanical property --- ultrafine-grained materials --- intermetallic compounds --- B2 phase --- strain hardening behavior --- synchrotron radiation X-ray diffraction --- HMX --- elastic properties --- linear complexions --- strength --- lattice distortive transformations --- dislocation emission --- grain boundaries --- nanomaterials --- Hall-Petch relation --- metals and alloys --- interfacial delamination --- nucleation --- void formation --- cracking --- alloys --- nanocrystalline --- thermal stability --- IN718 alloy --- dislocation plasticity --- twinning --- miniaturised testing --- in situ electron microscopy --- magnesium --- anode --- tin sulfide --- lithium ion battery --- conversion reaction --- nanoflower --- rapid solidification --- compression

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• Reference Manager
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The present collection of articles focuses on the mechanical strength properties at micro- and nanoscale dimensions of body-centered cubic, face-centered cubic and hexagonal close-packed crystal structures. The advent of micro-pillar test specimens is shown to provide a new dimensional scale for the investigation of crystal deformation properties. The ultra-small dimensional scale at which these properties are measured is shown to approach the atomic-scale level at which model dislocation mechanics descriptions of crystal slip and deformation twinning behaviors are proposed to be operative, including the achievement of atomic force microscopic measurements of dislocation pile-up interactions with crystal grain boundaries or with hard surface coatings. A special advantage of engineering designs made at such small crystal and polycrystalline dimensions is the achievement of an approximate order-of-magnitude increase in mechanical strength levels. Reasonable extrapolation of macro-scale continuum mechanics descriptions of crystal strength properties at micro- to nano-indentation hardness measurements are demonstrated, in addition to reports on persistent slip band observations and fatigue cracking behaviors. High-entropy alloy, superalloy and energetic crystal properties are reported along with descriptions of deformation rate sensitivities, grain boundary structures, nano-cutting, void nucleation/growth micromechanics and micro-composite electrical properties.

crystal strength --- micro-crystals --- nano-crystals --- nano-polycrystals --- nano-wires --- whiskers --- pillars --- dislocations --- hardness --- crystal size dependencies --- fracture --- strain rate sensitivity --- temperature effect --- indentation size effect --- theoretical model --- nano-indentation --- crack growth --- dislocation models --- pile-ups --- kitagawa-takahashi diagram --- fracture mechanics --- internal stresses --- molecular dynamics simulations --- BCC Fe nanowires --- twin boundaries --- de-twinning --- micromechanical testing --- micro-pillar --- bi-crystal --- discrete dislocation pile-up --- grain boundary --- free surface --- anisotropic elasticity --- crystallographic slip --- molecular dynamics --- nanocutting --- iron --- cutting theory --- ab initio calculations --- hydrogen embrittlement --- cohesive strength --- multiaxial loading --- strain rate --- molecular dynamics simulation --- activation volume --- grain growth --- indentation creep --- size effect --- geometrically necessary dislocations --- FeCrAl --- micropillar --- dislocation --- strain hardening --- crystal plasticity simulations --- persistent slip band --- surface hard coating --- fatigue crack initiation --- fatigue --- cyclic deformation --- internal stress --- copper single crystal --- rafting behavior --- phase-field simulation --- crystal plasticity theory --- mechanical property --- ultrafine-grained materials --- intermetallic compounds --- B2 phase --- strain hardening behavior --- synchrotron radiation X-ray diffraction --- HMX --- elastic properties --- linear complexions --- strength --- lattice distortive transformations --- dislocation emission --- grain boundaries --- nanomaterials --- Hall-Petch relation --- metals and alloys --- interfacial delamination --- nucleation --- void formation --- cracking --- alloys --- nanocrystalline --- thermal stability --- IN718 alloy --- dislocation plasticity --- twinning --- miniaturised testing --- in situ electron microscopy --- magnesium --- anode --- tin sulfide --- lithium ion battery --- conversion reaction --- nanoflower --- rapid solidification --- compression