Diffusion Of Atoms Research Articles

The structural evolution of SiBCNZr amorphous ceramics analyzed by machine learning potential

In the present study, a suitable machine learning potential for SiBCNZr amorphous materials was used in classical molecular dynamics (CMD) for creating the large-scale SiBCNZr amorphous materials with 3375 atoms. This study focused on the effects of Zr on the amorphous structure and atomic diffusion of SiBCN materials. Moreover, the effects of different molar ratio of Zr, B and C atoms on SiBCNZr amorphous materials structure and properties were also detected. The results have revealed the structure evolution of SiBCNZr materials, in which B–N–C clusters with B–N at the core and C aggregated at outer layer formed. The Zr atoms randomly distributed instead of wrapping by the clusters. In addition, it was found that the increasing of Zr contents reduced the size and number of B–N–C clusters, in contrast to the effect of increased B content. The high contents of Zr caused the formation of Zr-rich region, having negative impact on the structural stability. Besides, the increasing of B content facilitated the formation of B–N–C clusters by affect the contents of B–C bonds in the materials, which was also detrimental to the mechanical performances. The lower contents of C in Si2B1C1N1Zr0.15 caused the lower density and ultimate tensile stress of amorphous materials. SiBCNZr amorphous materials were broken at different parts with the different atoms molar ratio.

CaO–MgO–Al2O3–SiO2 corrosion resistance of multi-rare-earth-oxide-doped zirconia thermal barrier coating

As a thermal barrier coating (TBC) material, 8 wt% yttria-stabilized zirconia (8YSZ) exhibits poor resistance against calcium–magnesium–aluminosilicate (CMAS) corrosion. This is caused by the penetration of molten CMAS glass and the depletion of Y3+, which limits the lifetime of 8YSZ. In this study, a multi-rare-earth-oxide-doped zirconia (15 wt% (Lu0.2Yb0.2Dy0.2Gd0.2Y0.2)–ZrO2, denoted as 15LYDGY–SZ) ceramic was prepared to examine its interaction with CMAS. The sluggish diffusion effect and the competition between various dopant elements toward reaction with CMAS effectively slow down the atomic diffusion and limit the transformation of tetragonal phase into monoclinic phase in 15LYDGY–SZ ceramic. Compared with the currently used 8YSZ ceramic, the corrosion resistance of 15LYDGY–SZ to CMAS and its retention rate of fracture toughness after CMAS corrosion are improved. The results show that the multi-rare-earth-oxide-doped zirconia ceramic prepared in this study is a promising candidate material for the development of future TBCs.

Novel Hybrid Ferromagnetic Fe–Co/Nanodiamond Nanostructures: Influence of Carbon on Their Structural and Magnetic Properties

This study introduces a novel magnetic nanohybrid material consisting of ferromagnetic (FM) bcc Fe–Co nanoparticles (NPs) grown on nanodiamond (ND) nanotemplates. A combination of wet chemistry, which produces chemical precursors and their subsequent thermal treatment under vacuum, was utilized for its development. The characterization and study of the prepared samples performed with a range of specialized experimental techniques reveal that thermal treatment of the as-prepared hybrid precursors under a range of annealing conditions leads to the development of Co-rich Fe–Co alloy NPs, with average sizes in the range of 6–10 nm, that exhibit uniform distribution on the surfaces of the ND nanotemplates and demonstrate FM behavior throughout a temperature range from 2 K to 400 K, with maximum magnetization values ranging between 18.9 and 21.1 emu/g and coercivities ranging between 112 and 881 Oe. Moreover, 57Fe Mössbauer spectroscopy reveals that apart from the predominant bcc FM Fe–Co phase, iron atoms also participate in the formation of a secondary martensitic-type Fe–Co phase. The emergence of this distinctive phase is attributed to the diffusion of carbon atoms within the Fe–Co lattices during their formation at elevated temperatures. The source of these carbon atoms is related to the unique morphological properties of the ND growth matrices, which facilitate surface sp2 formations. Apart from their diffusion within the Fe–Co NP lattice, the carbon atoms also reconstruct layered graphitic-type nanostructures enveloping the metallic alloy NPs. These non-typical nanohybrid materials, reported here for the first time in the literature, hold significant potential for use in applications related, but not limited to, biomedicine, biopharmaceutics, catalysis, and other various contemporary technological fields.

Theoretical study on the hydrogen distribution and diffusion at the PuO2/α-Pu2O3 interface.

The interface is a region in the crystal that significantly changes various characteristics. There must be an interface between oxides of different valence states in the surface oxide layer of plutonium. In this work, a first principles approach based on DFT was used to study the hydrogen distribution and diffusion at the PuO2/α-Pu2O3 interface systematically. Our research reveals that at the interface, hydrogen can be captured by the O atoms of PuO2 and by the oxygen vacancies (OVs) of α-Pu2O3, and the capture of OVs is more energetically advantageous. On the PuO2 side, the cost of H atom diffusion towards the interface gradually increases. On the α-Pu2O3 side, the cost of H atoms diffusing inward from the interface gradually increases. OVs that already contain H atoms are more conducive to capturing H atoms. The formation of the interface has little effect on the hydrogen capture ability of O in PuO2, but it will reduce the capture ability of OVs in α-Pu2O3. Overall, the formation of interfaces has no disruptive impact on the behavior of hydrogen in the two plutonium oxides. This is closely related to the fact that α-Pu2O3 originates from PuO2 under anaerobic conditions. The difference in hydrogen behavior comes from the changes in the atomic environment and ion valence state caused by the OVs. This work supports further understanding of the behavior of hydrogen in plutonium oxides and provides a reference for further research on plutonium corrosion prevention.

Microstructure and mechanical properties of Al-Cu alloy during wire and arc additive manufacturing by adding micron TiB2 particles

ABSTRACT Micron TiB2 particles were added to the 2319 aluminum alloy using a surface coating method during the additive process. The study focused on the formation, microstructure, and properties in order to achieve deposited components with a uniform microstructure and enhancing strength and plasticity. The critical migration velocity (Vcr = 335 μm/s) of with micron-sized TiB2 particles addition was larger than the solidification rate, which caused particles to be pushed by the solid-liquid interface and ultimately reside at the grain boundary position. The micron-sized TiB2 particles reduced the activation energy for nucleation of the precipitation of the θ’ phase, lowered the energy barrier for nucleation, and introduced dislocations to create lattice distortion channels. This enabled rapid diffusion of solute atoms and facilitated the precipitation and growth of the θ’ phase. Finally, the transverse strength and elongation were higher, reaching 339.07 MPa and 21.3%, which increased by 45% and 60% respectively.

Wear-resistant and adherent nanodiamond composite thin film for durable and sustainable silicon carbide mechanical seals

In response to environmental concerns, there is a growing demand for durable and sustainable mechanical seals, particularly in high-risk industries like chemical, petroleum, and nuclear sectors. This work proposes augmenting the durability and sustainability of silicon carbide (SiC) ceramic seals with the application of a nanodiamond composite (NDC) film through coaxial arc plasma deposition (CAPD) in a vacuum atmosphere. The NDC coating, with a smooth surface roughness of Ra = 60 nm as substrate, demonstrated a thickness of 1.1 μm at a deposition rate of 2.6 μm/h. NDC film has demonstrated exceptional mechanical and tribological characteristics, such as a hardness (H) of 48.5 GPa, Young's modulus (E) of 496.7 GPa, plasticity index (H/E) of 0.098, and fracture toughness of H3/E2 = 0.46 GPa, respectively. These NDC films showcased commendable adhesion strength (>60 N), negligible wear, and low friction (≤0.18) during dry sliding against a SiC counter material. Raman analysis has confirmed the nanocomposite structure of NDC film, emphasizing the role of highly energetic carbon ions in enhancing film adhesion by forming SiC intermetallic compounds at the interface through the diffusion of silicon atoms from the substrate into the films. The abundance of grain boundaries and rehybridization of carbon sp3 to sp2 bonding is perceived to improve tribological performance. CAPD excels in synthesizing long-life eco-friendly NDC coatings for durable and sustainable mechanical seals, featuring smooth surfaces, superior adhesion, outstanding hardness, and wear resistance, making them high potential candidates for various tribological applications.

Enhanced Copper Bonding Interfaces by Quenching to Form Wrinkled Surfaces

For decades, Moore’s Law has been approaching its limits, posing a huge challenge for further downsizing to nanometer dimensions. A promising avenue to replace Moore’s Law lies in three-dimensional integrated circuits, where Cu–Cu bonding plays a critical role. However, the atomic diffusion rate is notably low at temperatures below 300 °C, resulting in a distinct weak bonding interface, which leads to reliability issues. In this study, a quenching treatment of the Cu film surface was investigated. During the quenching treatment, strain energy was induced due to the variation in thermal expansion coefficients between the Si substrate and the Cu film, resulting in a wrinkled surface morphology on the Cu film. Grain growth was observed at the Cu–Cu bonding interface following bonding at 300 °C for 2 and 4 h. Remarkably, these procedures effectively eliminated the bonding interface.

Microstructure and properties of 316 L lattice/Al composites by additive manufacturing and infiltration with different temperature

Interface between lattice reinforcement and matrix played a key factor on properties of the lattice reinforced aluminum matrix composites. However, the effect of interface composed of intermetallic compounds on the properties of 316 L lattice/Al composites was still unclear. In this study, 316 L lattice reinforced aluminum composite with continuous interface were prepared by combining laser powder bed fusion (LPBF) and vacuum infiltration, and effect of infiltration temperature on interface evolution and properties of the composite was investigated. Results indicated that a continuous dual-phase interfacial layer consisting of hard intermetallic compounds η-Fe2Al5 and θ-FeAl3 was formed between the reinforcement and matrix due to diffusion and reaction of iron and aluminum atoms, and the size of needle-type FeAl3 phase in the interfacial zone increased when infiltration temperature was up from 800 °C to 900 °C. It also confirmed that reinforced by 316 L lattice and hard intermetallic compounds layer, the composite showed excellent mechanical and wear resistant properties, with compressive strength of 657 ± 32 MPa and specific wear rate of 0.20 × 10−3 (mm3/N·m) for the sample prepared at 800 °C, which were over 10 times and one fifth of that of the aluminum matrix individually. This study provides a new strategy for developing 316 L lattice/Al composites with excellent properties.

Enhanced thermal stability and power factor in layered Bi2Se0.5Te2.5 Thin films across a broad temperature range

Bi2Te3-based n-type thin films with high thermoelectric performances are typically synthesised through the formation of dense structures, a process conventionally conducted at high temperatures. However, this method compromises thermal stability. In this study, structural design and multiple-step annealing were employed to enhance the thermal stability of high-performance Bi2Se0.5Te2.5 thin films. Post-annealing, the disparity in the values of the Seebeck coefficient over the entire test temperature range, was reduced to 20 μV K−1, which is approximately 32 % compared to pre-annealing measurements. The layered Bi2Se0.5Te2.5 thin film demonstrated an elevated power factor (28 × 10−4 W m−1K−2), which was maintained across a broad temperature spectrum. This multiple-step annealing approach not only refines the structural integrity by extending the atomic diffusion duration but also mitigates defects and augments compositional uniformity at reduced temperatures. Consequently, layered Bi2Se0.5Te2.5 films emerge as promising candidates for thermoelectric materials, offering enhanced long-term stability for diverse applications, including electric and hybrid electric vehicles, and portable electronic devices.

Effects of TaCx on the microstructure and properties of WC composites

WC-5vol%TaCx (where x = 0.5, 0.7, 0.8 and 0.9) binderless cemented carbides with different carbon vacancy contents were prepared by spark plasma sintering (SPS) at a lower sintering temperature of 1800 °C. The phase evolution, microstructure and mechanical properties of these materials were investigated. The results show that the presence of WC, W2C and (Ta1-x, Wx)Cn phases in the sintered body. The formation of (Ta1-x, Wx)Cn solid solution is attributed to the dissolution of WC into TaCx, and the existence of vacancies promotes the atomic diffusion. (Ta1-x, Wx)Cn solid solution was uniformly distributed around the WC matrix, which inhibited the WC grain growth. In terms of fracture mode, the WC-5vol%TaCx composites exhibit a combination of intergranular and transgranular fracture, with crack deflection and bridging contributing to enhanced fracture toughness. Compared to other WC-TaCx composites with varying carbon vacancy content, the WC-5vol%TaC0.8 composite possesses the smallest average particle size and highest intrinsic hardness. Additionally, a semi-coherent interface is formed between (Ta1-x, Wx)Cn and WC, leading to improved mechanical properties such as highest hardness (24.4 GPa) and fracture toughness (8.5 MPa·m1/2). The WC-5vol%TaC0.8 composite, however, exhibits the lowest oxidation onset temperature attributed to its relatively smaller grain size. The introduction of carbon vacancies serves to facilitate atom diffusion and lower the densification temperature, while also functioning as a toughening agent.

Crystalline-Amorphous Heterophase PdMoCrW Tetrametallene: Highly Efficient Oxygen Reduction Electrocatalysts for a Long-Term Zn-Air Battery.

Metallenes have received sustained attention owing to their unique microstructure characteristics and compelling catalytic applications, but the synthesis of multielement crystalline-amorphous metallenes remains a formidable challenge. Herein, we report a one-step wet chemical reduction method to synthesize composition-tunable crystalline-amorphous heterophase PdMoCrW tetrametallene. As-synthesized PdMoCrW tetrametallene is composed of approximately six to seven atomic layers and has flexible crimpiness, a crystalline-amorphous heterophase structure, and high-valence metal species. Time-dependent experiments show that PdMoCrW tetrametallene follows a three-step growth mechanism that includes nucleation, lateral growth, and atom diffusion, respectively. The novel ultrathin structure, optimized Pd electronic structure, and hydrophilic surface together greatly promote the activity and stability of PdMoCrW tetrametallene in the alkaline oxygen reduction reaction. Pd75.9Mo9.4Cr8.9W5.8/C exhibits excellent mass and specific activities of 2.81 A mgPd-1 and 4.05 mA cm-2, which are 20.07/14.46 and 23.42/16.20 times higher than those of commercial Pt/C and Pd/C, respectively. Furthermore, a Zn-air battery assembled using Pd75.9Mo9.4Cr8.9W5.8/C as a cathode catalyst achieves a peak power density of 156 mW cm-2 and an ultralong durability of 329 h. This study reports an effective strategy for constructing crystalline-amorphous quaternary metallenes to advance non-Pt electrocatalysts toward oxygen reduction reaction (ORR) performance and for a Zn-air battery.

Structural pathway for nucleation and growth of topologically close-packed phase from parent hexagonal crystal

The solid diffusive phase transformation involving the nucleation and growth of new phase particles is universal and frequently employed but has not yet been fully understood at the atomic level. Here, our first-principles calculations reveal a structural formation pathway of a series of topologically close-packed (TCP) phases within the hexagonally close-packed (hcp) matrix. The results show that the nucleation follows a nonclassical nucleation process, and apart from atomic diffusion, the entire hcp→TCP transformation only involves shuffle-based displacements, with a specific 3-layer unstable hcp-ordering serving as the basic structural transformation unit (BSTU). The thickening of plate-like TCP phases relies on the formation of these unstable hcp-orderings at their coherent TCP/matrix interface to nucleate a ledge, but the ledge lacks the dislocation characteristics which is commonly considered in the conventional view. Additionally, the atomic structure of the critical nucleus for the Mg2Ca and MgZn2 Laves phases was predicted in terms of Classical Nucleation Theory (CNT). The formation of polytypes and off-stoichiometry in TCP precipitates is found to be related to the nonclassical nucleation behavior. These insights contribute to a deeper understanding of solid diffusive phase transformations at the atomic level and provide a foundation for investigating other technologically significant transformations.

High-Temperature Atomic Diffusion and Specific Heat in Quasicrystals.

A quasicrystal is an ordered but nonperiodic structure understood as a projection from a higher-dimensional periodic structure. Some physical properties of quasicrystals are different from those of conventional solids. An anomalous increase in heat capacity at high temperatures has been discussed for over two decades as a manifestation of a hidden high dimensionality of quasicrystals. A plausible candidate for this origin has been the phason, which has excitation modes originating from the additional atomic rearrangements introduced by the quasiperiodic order, which can be understood in terms of shifting a higher-dimensional lattice. However, most theoretical studies of phasons have used toy models. A theoretical study of the heat capacity of realistic quasicrystals or their approximants has yet to be conducted because of the huge computational complexity. To bridge this gap between experiment and theory, we show experiments and molecular simulations on the same material, an Al-Pd-Ru quasicrystal, and its approximants. We show that at high temperatures, aluminum atoms diffuse with discontinuouslike jumps, and the diffusion paths of the aluminum can be understood in terms of jumps corresponding to hyperatomic-fluctuations-associated atomic rearrangements of the phason degrees of freedom. It is concluded that the anomaly in the heat capacity of quasicrystals arises from the hyperatomic fluctuations that play a role in diffusive Nambu-Goldstone modes.

Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

Induced Diffusion Effect Realizes Heterogeneous Separation/Aggregation for In Situ Fabrication of Heterostructure with Enhanced Catalytic Activity

AbstractSpace charge transfer, which can be provided by heterogeneous structure, is the key to efficient electrocatalytic processes. However, difficulty in controlling the relative atomic diffusion rates due to different atomic radii and affinity makes heterogeneous nanostructures difficult to be accurately designed. Herein, an induced diffusion strategy based on affinity differences between elements is proposed to direct the separation/aggregation of different components in the precursor. The key to strategy in this study is the different affinity of Cu and Co to S/P in the precursor of CuCo Prussian blue analogue (PBA). By controlling the molar ratio of S and P during the phosphorization/vulcanization process, induced diffusion can be achieved and leads to directional separation/aggregation of Cu and Co species. As a result, a heterogeneous yolk‐shell Cu2S@CoP2‐C‐N‐S structure is successfully synthesized with a reticular CoP2‐C‐N‐Cu‐S as the shell and a Cu2S nanocrystal as the core. The space charge effect of the semiconductor heterojunction resulting from component separation/aggregation significantly promotes oxygen evolution reaction, resulting in an ultralow overpotential of 180 mV at 10 mA·cm−2. This work not only provides a simple method for efficient separation of key components in gas‐solid systems but also provides a method for fine‐tuning the active site in an active‐site‐engineering approach.

Unveiling the feature of deposition of oxygen and water molecules on the zirconium surface: A molecular dynamic study

Unveiling the feature of deposition of oxygen and water molecules on the zirconium surface at microscale is crucial during the initial stages of zirconium oxide layer formation in Pressurized Water Reactors (PWRs) or Light Water Reactors (LWRs). In this work, we use molecular dynamic simulations to study the feature of deposition of oxygen and water molecules on the zirconium surface. A special focus of this work is a formula our built for the number of atoms adsorbed by the metal surface at the considered moment of time. The results show that the surface density of atoms for the crystallographic plane (10−10) in is 3 times greater than that for the crystallographic plane (11−20). The effective surface density σ(10−10) for the crystallographic plane (10−10) is greater than the similar value σ(11−20) for the crystallographic plane (11−20). Furthermore, in a sufficiently wide range of temperatures, the mechanical properties of zirconium crystals during tensile deformation are practically independent of the diffusion of oxygen atoms along the grain boundaries. This distinct feature may be providing basis understanding for the experimental puzzle of oxidation rate of zirconium alloys.

Eliminating the lamellar microstructure and improving the mechanical properties by optimizing the spheroidization of titanium alloys

Spheroidization of lamellar microstructure is the committed step to obtain the microstructure and mechanical properties required by titanium alloys. At present, the spheroidization of titanium alloys is mainly achieved through thermomechanical deformation and traditional heat treatment. This study first conducted hydrogenation treatment on cast Ti-6Al-4V alloy by cold rolling and cast Ti-6-Al-4V alloy by hot rolling. Then, spheroidization is carried out using two different methods: pulsed electric current and traditional heat treatment. The experimental results indicate that under the coupling effect of pulsed electric current and hydrogen, the original lamellar α phase in the cast Ti-6Al-4V alloy is broke, and the original strong preferred orientation disappears. In addition, the continuous lamellar β phase is decomposed into uniformly distributed β particles. Through the coupling effect of pulsed electric current and hydrogen, the mechanical properties of the cast Ti-6Al-4V alloy after spheroidization have also been significantly improved. The above experimental results are mainly attributed to the pulsed electric current promoting the elimination of dislocation and atomic diffusion in deformation cast Ti-6Al-4V alloy. At the same time, recrystallization is accelerated, thereby promoting spheroidization. The spheroidization process of coupling pulsed electric current with hydrogen provides a new and effective method for optimizing the original lamellar titanium alloy.

Tensile Deformation Behaviors and Microstructure Evolution Under Various Temperatures for MAR‐M247 Nickel‐Based Superalloy

The study aims to analyze the tensile behavior and microstructural changes in MAR‐M247 nickel‐based superalloy across different temperatures. Tensile behavior is examined under a constant strain rate of 2.5 × 10−4 s−1 at varying temperatures. Results indicate a temperature‐dependent nature of the alloy's tensile properties. At 550 °C, a Portevin–Le Chatelier effect is observed, attributed to twinning nucleation and carbon atom diffusion. Dynamic recrystallization occurs at 950 °C, manifesting in a sinusoidal stress–strain curve. At room temperature, the primary fracture mechanism involves dislocation shearing in the γ matrix, with minor dislocation shearing in the γ′ phase. At 550 °C, carbides along grain boundaries and the γ′ phase impede dislocation motion. Concurrently, dislocations shear the γ′ phase, leading to the formation of superlattice intrinsic stacking faults and Kear–Wilsdorf locks, thereby enhancing tensile strength. However, at 950 °C, dislocation motion primarily involves climb, carbides decompose, the γ′ phase softens and enlarges, resulting in a notable decrease in tensile strength.

Revealing the reconstruction mechanism of AgPd nanoalloys under fluorination based on a multiscale deep learning potential.

The design of heterogeneous catalysts generally involves optimizing the reactivity descriptor of adsorption energy, which is inevitably governed by the structure of surface-active sites. A prerequisite for understanding the structure-properties relationship is the precise identification of real surface-active site structures, rather than relying on conceived structures derived from bulk alloy properties. However, it remains a formidable challenge due to the dynamic nature of nanoalloys during catalytic reactions and the lack of accurate and efficient interatomic potentials for simulations. Herein, a generalizable deep-learning potential for the Ag-Pd-F system is developed based on a dataset encompassing the bulk, surface, nanocluster, amorphous, and point defected configurations with diverse compositions to achieve a comprehensive description of interatomic interactions, facilitating precise prediction of adsorption energy, surface energy, formation energy, and diffusion energy barrier and is utilized to investigate the structural evolutions of AgPd nanoalloys during fluorination. The structural evolutions involve the inward diffusion of F, the outward diffusion of Ag in Ag@Pd nanoalloys, the formation of surface AgFx species in mixed and Janus AgPd nanoalloys, and the shape deformation from cuboctahedron to sphere in Ag and Pd@Ag nanoalloys. Moreover, the effects of atomic diffusion and dislocation formation and migration on the reconstructing pathway of nanoalloys are highlighted. It is demonstrated that the stress relaxation upon F adsorption serves as the intrinsic driving factor governing the surface reconstruction of AgPd nanoalloys.

Theoretical modeling of defect diffusion in wide bandgap semiconductors

Since the 1940s, it has been known that diffusion in crystalline solids occurs due to lattice defects. The diffusion of defects can have a great impact on the processing and heat treatment of materials as the microstructural changes caused by diffusion can influence the material qualities and properties. It is, therefore, vital to be able to control the diffusion. This implies that we need a deep understanding of the interactions between impurities, matrix atoms, and intrinsic defects. The role of density functional theory (DFT) calculations in solid-state diffusion studies has become considerable. The main parameters to obtain in defect diffusion studies with DFT are formation energies, binding energies, and migration barriers. In particular, the utilization of the nudged elastic band and the dimer methods has improved the accuracy of these parameters. In systematic diffusion studies, the combination of experimentally obtained results and theoretical predictions can reveal information about the atomic diffusion processes. The combination of the theoretical predictions and the experimental results gives a unique opportunity to compare parameters found from the different methods and gain knowledge about atomic migration. In this Perspective paper, we present case studies on defect diffusion in wide bandgap semiconductors. The case studies cover examples from the three diffusion models: free diffusion, trap-limited diffusion, and reaction diffusion. We focus on the role of DFT in these studies combined with results obtained with the experimental techniques secondary ion mass spectrometry and deep-level transient spectroscopy combined with diffusion simulations.