In 1986 Bednorz and Műller discovered high temperature superconductivity in copper oxides by chemically doping holes into La2CuO4 (LCO), the antiferromagnetic insulator. Despite intense experimental and theoretical research during the past 34 years,...
In this review, we provide a survey of the application of advanced first-principle methods on the theoretical modeling and understanding of novel electronic, optical, and magnetic properties of the spin-orbit coupled Ruddlesden–Popper series of irida...
The interfacial structure of ReB2/TaN multilayers at varied modulation periods (Λ) and modulation ratios (tReB2:tTaN) was investigated using key experiments combined with first-principles calculations. A maximum hardness of 38.7 GPa occurred a...
There are two common ways of coupling first-principles modelling and machine learning. In one case, data are transferred from the machine-learning algorithm to the first-principles model; in the other, from the first-principles model to the machine-l...
The dislocation plasticity of TiZr-based hexagonal close-packed (HCP) concentrated solid-solution alloys (CSAs) is investigated using a multiscale simulation approach combining the first-principles calculation and Frenkel–Kontonova kink-disloca...
Boron carbide plays a crucial role in various extreme environment applications, including thermal barrier coatings, aerospace applications, and neutron absorbers, because of its high thermal and chemical stability. In this study, the temperature-depe...
The last decade has witnessed tremendous progress in the development of computer simulation based on quantum mechanical description of the interactions between electrons and between electrons and atomic nuclei with electrode potentials taken into acc...
In our work, we report the results of first-principles modeling of optical and chemical properties of β-C3N4 in bulk (pristine and defected), surface, and nanoclusters. We demonstrate significant sensitivity of adsorption spectra of β-C3N4...
The generalized stacking fault energy (GSFE) surface is investigated based on a new anti-alias model and first-principles calculation. Then, based on the outcomes derived from the GSFE surface analysis and the improved Peierls–Nabarro model, the majo...
The work of adhesion and the interface energy of NiAl/V coherent interface systems have been investigated using first-principles methods. The adhesion of the Ni-terminated interface is larger than the Al-terminated interface. The difference in charge...
A simple modeling method to extend first-principles electronic structure calculations to finite temperatures is presented. The method is applicable to crystalline solids exhibiting complex thermal disorder and employs quasi-harmonic models to represe...
This study presents a first-principles dynamic model for the electrochemical production of lithium hydroxide (LiOH) in a bench-scale cation exchange membrane (CEM) cell. Its distinguishing feature is a single, dynamically coupled description of the w...
Digital twins (DTs) are gradually employed in the maritime industry to represent the physical systems and generate datasets, among others. However, the trustworthiness of both the digital twins and datasets must be assured. This study aims at develop...
Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in t...
The high-temperature thermodynamical properties for the actinide monocarbides and mononitrides ThC, ThN, UC, UN, PuC, and PuN are calculated from first-principles electronic-structure theory. The electronic structure is modeled with density-functiona...
This study investigates the elastic anisotropy and thermodynamic properties of the L12-type ScAl3 phase under extreme conditions (0–1500 K and 0–50 GPa) using first-principles calculations. The elastic constants were determined using a pr...
High-performance piezoelectric micromachined ultrasonic transducers (PMUTs) are crucial for portable medical imaging and sensing. The efficiency of advanced PMUTs relies on high-quality piezoelectric thin films and optimized device designs. However,...
Iridium, with its excellent high-temperature chemical inertness, is a preferred cladding material for radioisotope batteries. However, its inherent room-temperature brittleness severely restricts its application. In this research, pure Ir and six Ir-...
The inferior electrical conductivity and elevated hardness of AgSnO2 electrical contact materials have impeded their development. To investigate the effects of Co, Bi, and La doping on the stability and electrical properties of AgSnO2, this study est...
The contents of alkali and alkaline earth metals are higher in Zhundong coal, and there are serious problems of slagging and fouling during the combustion process. Therefore, it is of great significance to reveal the mechanism of slagging and fouling...
The relative energetic stability, mechanical properties, and thermodynamic behavior of B2-AlRE (RE = Sc, Y, La-Lu) second phases in Al alloys have been investigated through the integration of first-principles calculations with the quasi-harmonic appr...
This work presents a complete review of the literature on and a critical evaluation and thermodynamic optimization of the Li-Se and Na-Se binary systems. The modified quasi-chemical model in the pair approximation (MQMPA) was employed to describe the...
Oral drug absorption is the primary route for drug administration. However, this process hinges on multiple factors, including the drug’s physicochemical properties, formulation characteristics, and gastrointestinal physiology. Given its intric...
In this work, we report the results of various scenarios related to the initial stages in the assembly of carbon quantum dots (CQDs) from citric acid (CA) or o-phenylenediamine (OPD). The results of the step-by-step simulations of the synthesis demon...
Pyruvate:ferredoxin oxidoreductase (PFOR) is a key Achilles’ heel in anaerobic pathogens. We integrate electronic-structure calculations (DFT), cheminformatic QSAR metrics, and residue-resolved docking to distill a concise “recognition co...
The structural stability of M/Ag(111)–
With the in-depth research on high-entropy alloys (HEAs), most of the current research uses experimental methods to verify the effects of the main elements of HEAs on the mechanical properties of the alloys. However, this is limited by the long exper...
To elucidate the intrinsic link between the body-centered cubic (BCC) structural stability and the deformation mechanisms of Ti-Mo alloys, first-principles (FP) calculations based on a cluster model are performed for Ti-xMo (x = 2.3, 4.7, 7.8, and 12...
Nanomaterials, including quantum dots, have gained more and more attention in the past few decades due to their extraordinary properties that make them useful for many applications, ranging from catalysis, energy generation and storage, biotechnology...
Multi-stage flash (MSF) desalination plays an important role in achieving large-scale fresh water driven by thermal energy. In this paper, based on first-principle modeling of a typical multi-stage flash desalination system, the effects of different...
The O–H bond breaking in H2O molecules on metal surfaces covered with pre-adsorbed oxygen atoms is an important topic in heterogeneous catalysis. The adsorption configurations of H2O and relevant dissociation species on clean and O-pre-adsorbed Fe(10...
Polyhydroxyalkanoates (PHA) are renewable alternatives to traditional oil-derived polymers. PHA can be produced by different microorganisms in continuous culture under specific media composition, which makes the production process both promising and...
LLMs have created new possibilities for machines to learn from data and produce content without human intervention. We address the question of whether they provide reliable and efficient Natural Language Processing. We differentiate Generative Gramma...
Robotics has widespread applications throughout industrial automation, autonomous vehicles, agriculture, and more. For these reasons, undergraduate education has begun to focus on preparing engineering students to directly contribute to the design an...
The elastic constants, core width and Peierls stress of 30° partial dislocation in germanium has been investigated based on the first-principles calculations and the improved Peierls–Nabarro model. Our results suggest that the predictions o...
This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away fro...
Aiming at a problem that it is difficult for accurately obtaining the mathematical model of a gas temperature for a high-speed, high-temperature heat-airflow test system, a grey box modeling method combining first principle of modeling, recursive lea...
Multi-principal element (MPE) alloys can be designed to have outstanding properties for a variety of applications. However, because of the compositional and phase complexity of these alloys, the experimental efforts in this area have often utilized t...
Shape memory materials have been playing an important role in a wide range of bioengineering applications. At the same time, recent developments of graphene-based nanostructures, such as nanoribbons, have demonstrated that, due to the unique properti...
We report a computational study and analysis of the optical absorption processes of Ag20 and Au20 clusters deposited on the magnesium oxide (100) facet, both regular and including point defects. Ag20 and Au20 are taken as models of metal nanoparticle...
The ideal crystal symmetry of the 1T-TiS2 lattice results in a non-magnetic structure. However, recent studies have demonstrated that it may become magnetic upon substitution with transition-metal (TM) atoms. In this study, we examine the mechanisms...
This study aims to clarify the optimization mechanism of yttrium (Y) doping on the interfacial bonding and macroscopic properties of WC/Co cemented carbides, with the goal of achieving materials that combine high hardness, high toughness, and excelle...
Ethanol is considered an alternative fuel to power fuel cells, especially due to its ease of transport and storage and renewable production on a large scale. However, its use in direct ethanol fuel cells (DEFC) is still limited by incomplete electro-...
The Peierls–Nabarro dislocation model is applied in this paper to investigate the [110] full dislocations on the (001), (111), and (
In the present review, the merits and demerits of machine learning (ML) in materials science are discussed, compared with first principles calculations (PDE (partial differential equations) model) and physical or phenomenological ODE (ordinary differ...
Both the frequency domain Nyquist curve of electrochemical impedance spectroscopy (EIS) and time domain simulation of DC equivalent first principle linear circuit (FPLCDCequ) are some of the fundamentals of lead-acid batteries management system desig...
Hydroxyapatite (HAp) possesses exceptional compositional flexibility, allowing for extensive cationic, anionic, and coupled substitutions that can modify its structural, mechanical, electronic, magnetic, catalytic, and biological properties. However,...
Fe-Cr-C-B wear-resistant steels are widely used as wear-resistant alloys in harsh environments. The M3X (M = Fe, Cr; X = C, B) cementite-type material is a commonly used strengthening phase in these alloys. This study investigated the mechanical prop...
In this study, the corrosion behavior of rare earth (RE) microalloyed steels was first evaluated through potentiodynamic polarization tests and corrosion weight loss experiments, and then the corrosion morphologies were observed by scanning electron...
In recent years, monoclonal antibodies (mAbs) are gaining a wide market share as the most impactful bioproducts. The development of mAbs requires extensive experimental campaigns which may last several years and cost billions of dollars. Following th...
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