During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become a workhorse method for studying a wide range of phenomena in a variety of system classes throughout physics, chemistry, biology, and materials science. Here, we review the recent advances in DF calculations for materials modeling, giving a classification of modern

First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First-principles DFT + dynamical mean field theory (DMFT) is a powerful tool that can address these shortcomings of DFT when

Understanding and predicting materials corrosion under electrochemical environments are of increasing importance to both established and developing industries and technologies, including construction, marine materials, geology, and biomedicine, as well as to energy generation, storage, and conversion. Owing to recent progress in the accuracy and capability of density functional theory (DFT) calculations

Mesoscale modeling and simulation approaches provide a bridge from atomic-scale methods to the macroscale. The phase field (PF) method has emerged as a powerful and popular tool for mesoscale simulation of microstructure evolution, and its use is growing at an ever-increasing rate. While initial research using the PF method focused on model development, as it has matured it has been used more and more

There is increasing awareness of the imperative to accelerate materials discovery, design, development, and deployment. Materials design is essentially a goal-oriented activity that views the material as a complex system of interacting subsystems with models and experiments at multiple scales of materials structure hierarchy. The goal of materials design is effectively to invert quantitative relationships

Understanding mesoscale ferroelectric domain structures and their switching behavior under external fields is critical to applications of ferroelectrics. The phase-field method has been established as a powerful tool for probing, predicting, and designing the formation of domain structures under different electromechanical boundary conditions and their switching behavior under electric and/or mechanical

We review recent theoretical progress in the understanding and prediction of novel topological semimetals. Topological semimetals define a class of gapless electronic phases exhibiting topologically stable crossings of energy bands. Different types of topological semimetals can be distinguished on the basis of the degeneracy of the band crossings, their codimension (e.g., point or line nodes), and

Many materials crystallize in structure types that feature a square net of atoms. While these compounds can exhibit many different properties, some members of this family are topological materials. Within the square-net-based topological materials, the observed properties are rich, ranging, for example, from nodal-line semimetals to a bulk half-integer quantum Hall effect. Hence, the potential for

Three-dimensional (3D) topological semimetals represent a new class of topological matters. The study of this family of materials has been at the frontiers of condensed matter physics, and many breakthroughs have been made. Several topological semimetal phases, including Dirac semimetals (DSMs), Weyl semimetals (WSMs), nodal-line semimetals (NLSMs), and triple-point semimetals, have been theoretically

Circular economy's (CE) noble aims maximize resource efficiency (RE) by, for example, extending product life cycles and using wastes as resources. Modern society's vast and increasing amounts of waste and consumer goods, their complexity, and functional material combinations are challenging the viability of the CE despite various alternative business models promising otherwise. The metallurgical processing

Cold sintering is an unusually low-temperature process that uses a transient transport phase, which is most often liquid, and an applied uniaxial force to assist in densification of a powder compact. By using this approach, many ceramic powders can be transformed to high-density monoliths at temperatures far below the melting point. In this article, we present a summary of cold sintering accomplishments

The iron aluminides discussed here are Fe–Al-based alloys, in which the matrix consists of the disordered bcc (Fe,Al) solid solution (A2) or the ordered intermetallic phases FeAl (B2) and Fe3Al (D03). These alloys possess outstanding corrosion resistance and high wear resistance and are lightweight materials relative to steels and nickel-based superalloys. These materials are evoking new interest for

Reducing the weight of automobiles is a major contributor to increased fuel economy. The baseline materials for vehicle construction, low-carbon steel and cast iron, are being replaced by materials with higher specific strength and stiffness: advanced high-strength steels, aluminum, magnesium, and polymer composites. The key challenge is to reduce the cost of manufacturing structures with these new

Topological magnetic structures such as domain walls, vortices, and skyrmions have recently received considerable attention because of their potential application in advanced functional devices. Tuning the magnetic order of the topological structures can result in emergent functionalities and thus lead to novel application concepts. Strain engineering is one promising approach with which to control

X-ray microscopy has been an indispensable tool to image nanoscale properties for materials research. One of its recent advances is extending microscopic studies to the time domain to visualize the dynamics of nanoscale phenomena. Large-scale X-ray facilities have been the powerhouse of time-resolved X-ray microscopy. Their upgrades, including a significant reduction of the X-ray emittance at storage

A metasurface is an artificial nanostructured interface that has subwavelength thickness and that manipulates light by spatially arranged meta-atoms—fundamental building blocks of the metasurface. Those meta-atoms, usually consisting of plasmonic or dielectric nanoantennas, can directly change light properties such as phase, amplitude, and polarization. As a derivative of three-dimensional (3D) metamaterials

Biominerals are crucial materials that play a vital role in many forms of life. Understanding the various steps through which ions in aqueous environment associate to form increasingly structured particles that eventually transform into the final crystalline or amorphous poly(a)morph in the presence of biologically active molecules is therefore of great significance. In this context, computer modeling

Point defects in semiconductors and insulators form an exciting system for realizing quantum technologies, including quantum computing, communication, and metrology. Defects provide a platform that combines the environmental isolation necessary to maintain the coherence of quantum states with the ability to perform electrical and optical manipulation. First-principles calculations play a crucial role

Perovskite-type oxides have proven to be a versatile class of compounds with systematic study of their structure and various properties. Further structural variations and properties can be added by adding a second anionic species other than oxide, such as hydride, fluoride, nitride, or others. The different charge, covalency, size, and new modes of local coordination offer convenient ways to further

Zeolitic membranes have been an active area of research for at least 25 years. Continuous and creative improvements in the materials chemistry of membrane synthesis and in the understanding and predictability of membrane diffusion and separations have been achieved. Activity continues unabated and has increased with the introduction of new compositions such as metal-organic frameworks and other materials

The demand for high-temperature dielectric materials arises from numerous emerging applications such as electric vehicles, wind generators, solar converters, aerospace power conditioning, and downhole oil and gas explorations, in which the power systems and electronic devices have to operate at elevated temperatures. This article presents an overview of recent progress in the field of nanostructured

Insertion is a widely utilized process for reversibly changing the stoichiometry of a solid through a chemical or electrochemical stimulus. Insertion is instrumental to many energy technologies, including batteries, fuel cells, and hydrogen storage, and has been the subject of extensive investigations. More recently, solid-state switching devices utilizing insertion have drawn significant interest;

Scintillation detectors constitute an important branch of radiation detection instrumentation. The discovery of the inorganic scintillating compound thallium-activated sodium iodide (NaI:Tl) in 1948 was key to the production of the first practical gamma-ray spectrometer. Since that time, numerous inorganic scintillators have been discovered and studied. Many of the more successful inorganic scintillators

Understanding and designing sophisticated new materials require measurements of not only their average structural properties but also their dynamic behavior. X-ray photon correlation spectroscopy (XPCS) provides this information by characterizing fluctuations in condensed matter across a broad range of length scales and timescales. Over the past two decades, XPCS has provided a wide variety of results

The two-dimensional congeners of the well-known three-dimensional perovskites display new properties enabled by their reduced dimensionality. Here, organic molecules separate inorganic sheets, affording the properties of both discrete molecules and extended solids in single, well-defined materials. The choice of organic and inorganic components engenders a large range of structural motifs, which yield

Aquaporins (AQPs) are naturally occurring water channel proteins. They can facilitate water molecule translocation across cellular membranes with exceptional selectivity and high permeability that are unmatched in synthetic membrane systems. These unique properties of AQPs have led to their use as functional elements in membranes in recent years. However, the intricate nature of AQPs and concerns regarding

Piezoelectric materials convert between electrical and mechanical energies such that an applied stress induces a polarization and an applied electric field induces a strain. This review describes the fundamental mechanisms governing the piezoelectric response in high-performance piezoelectric single crystals, ceramics, and thin films. While there are a number of useful piezoelectric small molecules

The importance of configurational, vibrational, and electronic excitations in crystalline solids of technological interest makes a rigorous treatment of thermal excitations an essential ingredient in first-principles models of materials behavior. This contribution reviews statistical mechanics approaches that connect a crystal's electronic structure to its thermodynamic and kinetic properties. We start

X-ray tomography has emerged as a powerful technique for studying lithium ion batteries, allowing nondestructive and often quantitative imaging of these complex systems, which contain solid components with length scales spanning orders of magnitude and which are in-filled with liquid electrolyte. Over the past decade, X-ray tomography has allowed interrogation of structure and material composition

We review current progress with respect to ultrafast, atomic-scale resolution X-ray scattering studies of materials. In the last decade, advances in sources and techniques have opened up new possibilities for probing the dynamics of how materials change in situ and in real time. These developments have enabled direct measurements of the first primary steps in how complex/functional materials transform

Transparent conducting oxides (TCOs) and transparent oxide semiconductors (TOSs) have become necessary materials for a variety of applications in the information and energy technologies, ranging from transparent electrodes to active electronics components. Perovskite barium stannate (BaSnO3), a new TCO or TOS system, is a potential platform for realizing optoelectronic devices and observing novel electronic

Synthetic two-dimensional polymers (2DPs) are an emerging subclass of 2D materials that are accessible by mild and rational synthesis procedures. Because of their structure, which is reminiscent of a molecular fisherman's net, 2DPs strongly differ from conventional linear polymers. They are expected to show applications in fields such as gas separation, nonlinear optics, and miniaturization of optical

Historically, fibers are known to be relatively passive materials and are used primarily in textiles. Today, however, fibers with a range of functionalities such as electrical and thermal conductivity, superparamagnetic properties, temperature regulation, energy harvesting, and biomedical capability provide many possibilities. Most man-made fibers today are derived from petroleum, but there is increasing

Modern gas turbines rely on ceramic coatings to protect structural components along the hot gas path. These coatings are susceptible to accelerated degradation caused by silicate deposits formed when ingested environmental debris (dust, sand, ash) adheres to the coatings. This article reviews the current understanding of the deposit-induced failure mechanisms for zirconia-based thermal barrier coatings

We examine ice crystallization from liquid water and from water vapor, focusing on the underlying physical processes that determine growth rates and structure formation. Ice crystal growth is largely controlled by a combination of molecular attachment kinetics on faceted surfaces and large-scale diffusion processes, yielding a remarkably rich phenomenology of solidification behaviors under different

Heusler compounds are a large family of binary, ternary, and quaternary compounds that exhibit a wide range of properties of both fundamental and potential technological interest. The extensive tunability of the Heusler compounds through chemical substitutions and structural motifs makes the family especially interesting. In this article we highlight recent major developments in the field of Heusler

We give a bird's-eye view of the plastic deformation of crystals aimed at the statistical physics community, as well as a broad introduction to the statistical theories of forced rigid systems aimed at the plasticity community. Memory effects in magnets, spin glasses, charge density waves, and dilute colloidal suspensions are discussed in relation to the onset of plastic yielding in crystals. Dislocation

Activated processes in materials are important for many of the properties that make them function. Batteries and catalysts are examples for which understanding how the component materials function on a timescale of milliseconds to seconds is critical to making improvements in a rational way. Modeling materials over these long timescales, relative to the timescale of atomic vibrations, is one of the

Li ion batteries are important components of portable devices, electric vehicles, and smart grids owing to their high energy density, excellent cyclic performance, and safe operation. However, further development of electrode materials for these batteries is needed to satisfy continually increasing performance demands. Typically, both the charge/discharge kinetics and structural stability of these

We review recent advances in crystal growth techniques, focusing on the development of novel quantum materials. Recent progress in instrumentation design, opening new avenues in bulk crystal growth of oxide and intermetallic compounds, is highlighted. Specifically, we illustrate leading techniques that allow for the active control of crystal nucleation/growth and provide platforms for the realization

Most X-ray optics for use at synchrotron beamlines are structured to achieve a desired performance level. The fabrication steps needed to achieve a certain structure usually limit the final performance, such as for energy resolution and focus size. This review illustrates this point for monochromators, mirrors, multilayers, and zone plates, with a special emphasis on focusing optics because these provide

Metamaterials provide a challenge for materials analysis, as large-scale 3D geometries confound traditional methods. X-ray optics that allow for novel beam geometries and for more efficient use of conventional X-ray sources can be important in defect and structure analysis to close the loop between design and performance. Fortunately, metamaterials have also provided a new variety of array and structured

The recent advent of acoustic metamaterials has initiated a strong revival of interest on the subject of sound absorption. The present review is based on the physics perspective as the coherent basis of this diverse field. For conventional absorbers, viscous dissipation and heat conduction at the fluid-solid interface, when expressed through micro-geometric parameters, yield an effective medium description

Poisson's ratio had long been considered to be an intrinsic material property, confined within a narrow domain and governed solely by the geometry of interatomic bonds. Materials with designed heterogeneity allow for control over the Poisson's ratio. Poisson's ratios of any value within the thermodynamically admissible domain may be attained, including negative Poisson's ratio (termed auxetic). In

Mechanical instabilities are traditionally regarded as a route toward failure. However, they can also be exploited to design architected cellular materials with tunable functionality. In this review, we focus on three examples and show that mechanical instabilities in architected cellular materials can be harnessed (a) to design auxetic materials, (b) to control the propagation of elastic waves, and

Directed crystallization of a large variety of nanoparticles, including proteins, via DNA hybridization kinetics has led to unique materials with a broad range of crystal symmetries. The nanoparticles are functionalized with DNA chains that link neighboring functionalized units. The shape of the nanoparticle, the DNA length, the sequence of the hybridizing DNA linker, and the grafting density determine

Metal oxides, when electronically doped with oxygen vacancies, aliovalent dopants, or interstitial dopants, can exhibit metallic behavior due to the stabilization of a substantial charge carrier concentration within the material. As a result, localized surface plasmon resonances (LSPRs) occur in nanocrystals of conducting metal oxides. Through deliberate choice of both the host material and the defect

The search for new ultraincompressible, superhard materials has been performed largely through trial and error. Despite the difficulties in synthesizing such materials, interest in this field has blossomed with recent experimental and theoretical results. Such progress has led to the development of superhard metal borides, ultraincompressible nitrides, and strong carbides. Our previous parameters of

The thermal boundary conductance (TBC) of materials pairs in atomically intimate contact is reviewed as a practical guide for materials scientists. First, analytical and computational models of TBC are reviewed. Five measurement methods are then compared in terms of their sensitivity to TBC: the 3ω method, frequency- and time-domain thermoreflectance, the cut-bar method, and a composite effective thermal

Synthetic active systems capable of autonomous motion or driving fluid flow are of great current interest owing to their potential applications in nanomachinery, cargo capture and delivery, reversible assemblies, and chemical/biochemical sensing. Designing self-powered micro/nanomotors and understanding their propulsion mechanisms and ensemble behavior are now areas of great interest in low-Reynolds-number

In superhard materials research, two topics are of central focus. One is to understand hardness microscopically and to establish hardness models with atomic parameters, which can be used to guide the design or prediction of novel superhard crystals. The other is to synthesize superhard materials with enhanced comprehensive performance (i.e., hardness, fracture toughness, and thermal stability), with

This article reviews recent advances on the use of Raman spectroscopy to study and characterize carbon nanostructures. It starts with a brief survey of Raman spectroscopy of graphene and carbon nanotubes, followed by recent developments in the field. Various novel topics, including Stokes–anti-Stokes correlation, tip-enhanced Raman spectroscopy in two dimensions, phonon coherence, and high-pressure

SiC-based ceramic fibers are derived from polycarbosilane or polymetallocarbosilane precursors and are classified into three groups according to their chemical composition, oxygen content, and C/Si atomic ratio. The first-generation fibers are Si-C-O (Nicalon) fibers and Si-Ti-C-O (Tyranno Lox M) fibers. Both fibers contain more than 10-wt% oxygen owing to oxidation during curing and lead to degradation

The electronic structure of transition metal oxides featuring correlated electrons can be rationalized within the Zaanen-Sawatzky-Allen framework. Following a brief description of the present paradigms of electronic behavior, we focus on the physics of rare-earth nickelates as an archetype of complexity emerging within the charge transfer regime. The intriguing prospect of realizing the physics of

Infrared thermography uses the temperature-imaging capability of modern thermal cameras to characterize materials and detect flaws. An energy source—whether a pulse of light from a laser or flash lamp, an induction coil, or some other source—induces heat flow in a material, and the resulting temperature patterns are imaged with the thermal camera. In flash thermography, the most widely used form of

A successful working model for nanoporosity evolution during dealloying was introduced 15 years ago. Since that time, the field has rapidly expanded, with research groups from across the world studying dealloying and dealloyed materials. Dealloying has grown into a rich field, with some groups focusing on fundamentals and mechanisms of dealloying, other groups creating new porous metals and alloys

π-Gels are a promising class of functional soft materials formed out of short π-conjugated molecules. By utilizing the chemistry of noncovalent interactions, researchers have created a wide range of π-gels that are composed of supramolecular polymers. During the last two decades, supramolecular gel chemistry has been pursued with the hope of developing new materials for applications in, for example

Advanced manufacturing processes provide a tremendous opportunity to fabricate materials with precisely defined architectures. To fully leverage these capabilities, however, materials architectures must be optimally designed according to the target application, base material used, and specifics of the fabrication process. Computational topology optimization offers a systematic, mathematically driven

Additive manufacturing enables fabrication of materials with intricate cellular architecture, whereby progress in 3D printing techniques is increasing the possible configurations of voids and solids ad infinitum. Examples are microlattices with graded porosity and truss structures optimized for specific loading conditions. The cellular architecture determines the mechanical properties and density of

This article reviews published data on the mechanical properties of additively manufactured metallic materials. The additive manufacturing techniques utilized to generate samples covered in this review include powder bed fusion (e.g., EBM, SLM, DMLS) and directed energy deposition (e.g., LENS, EBF3). Although only a limited number of metallic alloy systems are currently available for additive manufacturing