相关论文: Automated determination of grain boundary energy a…

Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…

Many material properties can be traced back to properties of their grain boundaries. Grain boundary energy (GBE), as a result, is a key quantity of interest in the analysis and modeling of microstructure. A standard method for calculating…

The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…

This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in alpha-iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with calculations based on the…

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. We…

The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…

Grain boundaries (GBs) govern critical properties of polycrystals. Although significant advancements have been made in characterizing minimum energy GBs, real GBs are seldom found in such states, making it challenging to establish…

This study proposes algorithms for building tilt grain boundary (GB) models with a boundary plane-oriented approach that does not rely on existence of a coincidence site lattice (CSL). As conventional GB model generation uses the CSL of…

Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…

The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…

We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…

Grain boundary chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in…

We describe the \texttt{Imeall} package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated…

A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…

Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…

A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…

One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…

Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…

Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…

The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…