相关论文: Phosphorus-based lubricant additives on iron with …
Using first-principles calculations, we have investigated the evolution of band-edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and…
High-manganese twinning-induced plasticity (TWIP) steels exhibit high strain hardening, high tensile strength, and high ductility, which make them attractive for structural applications. At low tensile strain rates, TWIP steels are prone to…
This paper presents a novel p-adaptive, high-order mesh-free framework for the accurate and efficient simulation of fluid flows in complex geometries. High-order differential operators are constructed locally for arbitrary node…
This study examines the tribological behavior of diamond-like carbon (DLC) coatings doped with silicon (Si), cobalt (Co), or silver (Ag) in the presence of an amine-functionalized block copolymer lubricant. Under boundary lubrication,…
Performance optimization is the art of continuous seeking a harmonious mapping between the application domain and hardware. Recent years have witnessed a surge of deep learning (DL) applications in industry. Conventional wisdom for…
Many experimental studies have reported variations in interfacial tension. Isolating all the geometric and fluid material parameters and varying the interfacial tension can be useful to check their influence. Numerical investigations using…
Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the training set. Here, we compare nine MLIPs trained with…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
Carbon fiber-reinforced polymers (CFRPs) have been extensively used in the aerospace and wind energy industries due to their superior specific mechanical properties and corrosion resistance. However, their higher electrical resistivity…
The presented study highlights the efficiency of employing a KrF excimer laser to create diverse types of periodic nanostructures (LIPSS - laser induced periodic surface structures) on polyether ether ketone (PEEK) and polyethylene…
Experimental observations suggest that molecular adsorbates exhibit a larger friction coefficient than atomic species of comparable mass, yet the origin of this increased friction is not well understood. We present a study of the…
Interparticle cohesion is prevalent in stored powders, geological formations, and infrastructure engineering, yet a comprehensive understanding of the effects of its micro-mechanics on bulk properties has not been established…
Manufactured metallic components often contain non-uniformly distributed pores of complex morphologies. Since such porosity defects have significant influence on material behaviors and affect the usage in high-performance applications, it…
Interstitials (carbon and nitrogen) are crucial alloying elements for optimizing the mechanical performance of the twinning-induced plasticity (TWIP) steels in terms of the stacking fault energy (SFE). First-principles calculations have…
Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
The use of colloidal supported lipid bilayers (CSLBs) has recently been extended to create colloidal joints, that - in analogy to their macroscopic counterparts - can flexibly connect colloidal particles. These novel elements enable the…