Related papers: Study on planar segregation of solute atoms in Mg-…
The chemical enrichment/ordering of solute atoms in Mg matrix are crucial to understand the formation mechanism of long-period stacking ordered (LPSO) structures. In this study, three-dimensional distribution of solute elements in an…
We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…
Based on ab-initio simulations, we report on the nature of principally different mechanisms for interaction of Mg and Zn atoms with grain boundaries in Al alloys leading to different morphology of segregation. The Mg atoms segregate in…
The transitional state of ordering in the long-period stacking ordered (LPSO) structure in Mg-Al-Gd alloy has been investigated by scanning transmission electron microscopy. It is found that the domains are the origin of observed…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
To investigate the formation of Mg-based long-period stacking ordered (LPSO) structure, we systematically study the preference of the short-range order (SRO) in metastable disordered phases of Mg-RE-Zn (RE = Y, La, Er, Ho, Dy, Tb) and…
We investigate the formation of long-period stacking ordered (LPSO) structure for Mg-Y-Zn ternary alloys based on the short-range order (SRO) tendency of energetically competitive disordered phases. We find that unisotropic SRO tendencies…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…
In a recent paper, Zhang et al. [Acta Materialia 152 (2018) 96] studied the in-plane ordering of the long-period stacking ordered (LPSO) structure in Mg-Al-Y alloys. In addition to the well-known L12 type building cluster, they proposed…
The atomic structure of Guinier-Preston (G.P.) zone in an Mg-Zn-Gd alloy has been determined by combining atomic resolution high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) and first-principles…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…
Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…
The composition and site occupancy of Mg within ordered {\delta} precipitates in a model Al Mg Li alloy have been characterized by atom probe microscopy and first-principles simulations. The concentration in the precipitates is found to be…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
One of the most effective methods to enhance the strength of aluminum alloys involves modifying grain boundaries (GBs) through solute segregation. However, the fundamental mechanisms of solute segregation and their impacts on material…
The origin of the phase stability of 18$R$ Mg-Zn-Y alloys with a long-period stacking order (LPSO) is studied using first-principles calculations. We calculate the heat of formation as a function of the number of Zn vacancies to discuss the…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
Grain boundary segregations were investigated by Atom Probe Tomography in an Al-Mg alloy, a carbon steel and Armco\trademark Fe processed by severe plastic deformation (SPD). In the non-deformed state, the GBs of the aluminium alloy are Mg…