相关论文: Prediction of irradiation induced microstructures …
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Radiation damage in high-temperature cuprate superconductors represents one of the main technological challenges for their deployment in harsh environments, such as fusion reactors and accelerator facilities. Their complex crystal structure…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
Microstructural pattern formation, such as dendrite growth, occurs widely in materials and energy systems, significantly influencing material properties and functional performance. While the phase-field method has emerged as a powerful…
The foundations of irradiation damage theory were laid in the 1950s and 60s within the framework of chemical reaction kinetics. While helpful to analyze qualitative aspects of irradiation damage, the theory contained gaps that delayed its…
A scale bridging strategy based in molecular statics and molecular dynamics simulations in combination with transition state theory has been developed to determine the flow stress of Al-Cu alloy containing Guinier-Preston zones. The…
Despite of the appearance of numerous new materials, the iron based alloys and steels continue to play an essential role in modern technology. The properties of a steel are determined by its structural state (ferrite, cementite, pearlite,…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
Two-level modeling for nanoscale pattern formation on silicon target by Ar$^+$ ion sputtering is presented. Phase diagram illustrating possible nanosize surface patterns is discussed. Scaling characteristics for the structure wavelength…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calculated as a function of bond length using density functional…
We investigate methods of microstructure representation for the purpose of predicting processing condition from microstructure image data. A binary alloy (uranium-molybdenum) that is currently under development as a nuclear fuel was studied…
A thermodynamically consistent multiphase phase-field approach for stress and temperature-induced martensitic phase transformation at the nanoscale and under large strains is developed. A total of N independent order parameters are…
We consider the problem of heterogeneous nucleation and growth. The system is described by a phase field model in which the temperature is included through thermal noise. We show that this phase field approach is suitable to describe…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…