相关论文: Evaluating Compression and Nanoindentation in FCC …
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
We use variable-pressure neutron and X-ray diffraction measurements to determine the uniaxial and bulk compressibilities of nickel(II) cyanide, Ni(CN)$_2$. Whereas other layered molecular framework materials are known to exhibit negative…
By using the full potential linear augmented plane wave (FP-LAPW) method and full potential local orbital minimum basis (FP-LOMB) method within generalized gradient approximation (GGA), we studied the electronic structures and magnetic…
In this work we use density functional theory (DFT) calculations to benchmark empirical potentials for the interaction between nickel and sp$^2$ bonded carbon nanoparticles. These potentials are then used in order to investigate how Ni…
We study atomistically the fracture of single crystal silicon at atomically sharp notches with opening angles of 0 degrees (a crack), 70.53 degrees, 90 degrees and 125.3 degrees. Such notches occur in silicon that has been formed by etching…
Single-atom catalysts (SACs) have garnered significant interest due to their ability to reduce metal particles to the atomic scale, enabling finely tunable local environments and enhanced catalytic properties in terms of reactivity and…
The frictional properties of individual carbon nanotubes (CNTs) are studied by sliding an atomic force microscopy tip across and along its principle axis. This direction-dependent frictional behavior is found to correlate strongly with the…
Two-dimensional (2D) magnetic materials integrated with graphene offer a compelling platform for next-generation spintronic devices, yet nickel in its 2D form remains largely unexplored, due to fundamental synthesis limitations. Here, we…
A computational method is developed for the study of mechanical response and fracture behavior of phase field crystals (PFC), to overcome a limitation of the PFC dynamics which lacks an effective mechanism for describing fast mechanical…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
In this paper, we investigate plasticity in irradiated FeCrAl nanopillars using discrete dislocation dynamics simulations (DDD), with comparisons to transmission electron microscopic (TEM) in situ tensile tests of ion and neutron irradiated…
Deformation plasticity mechanisms in alloys and compounds may unveil the material capacity towards optimal mechanical properties. We conduct a series of molecular dynamics (MD) simulations to investigate plasticity mechanisms due to…
Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
Functionally graded materials (FGMs), have drawn considerable attention of the worldwide researchers and scientific community because of its unique mechanical, thermal and electrical properties which may be exploited by varying the…
The introduction of nanostructured interlayers is one of the most promising strategies for interlaminar reinforcement in structural composites. In this work, we study the failure mechanism and interlayer microstructure of aerospace-grade…
Collapse modes in compressed simple cubic (SC) and body-centered cubic (BCC) periodic arrangements of elastic frictionless beads were studied numerically using the discrete element method. Under pure hydrostatic compression, the SC…
Using a combination of numerical simulations and atom-probe tomography experiments, we determine the interfacial energy of Cu nanocrystals precipitated within the amorphous matrix of FINEMET (molar composition Fe72.89Si16.21B6.90Nb3Cu1).…
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…