Related papers: Finite-temperature grain boundary properties from …
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
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…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
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…
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…
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…
The athermal quasistatic (AQS) method is a powerful technique to study the mechanical behavior of disordered systems. However, its applicability is limited to temperatures near zero, where thermal activation is unlikely. In this work, we…
Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial phases (also called 'complexions') that can undergo interfacial phase-like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods are…
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…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown…
Understanding the nature of grain boundary (GB) characteristics in combination with creating low-energy GBs by modifying the processing conditions, so-called GB engineering, is of great importance for controlling and reducing the defect…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…