A comprehensive theoretical scheme for understanding the core structure and the mechanical behavior of basal dislocations with solute atmosphere in Mg alloys.

The basal dislocations play a key role in the deformation of hexagonal Mg alloys. However, its core structure and mechanical behavior have thus far not yet been understood adequately, largely owing to the fact that the basal dislocation, often decorated with segregated solute atmosphere and dissociated into two partials, cannot be modeled accurately. Significant discrepancies exist between theoretically calculated and experimentally observed structures for these dissociated dislocations.

First-Principles Study of Atomic Diffusion by Vacancy Defect of the L1-AlM (M = Sc, Zr, Er, Y) Phase.

Atomic diffusion by the vacancy defect of L1-AlM (M = Sc, Zr, Er, Y) was investigated based on a first-principles calculation. The point defect formation energies were firstly evaluated. Then, the migration energy for different diffusion paths was obtained by the climbing-image nudged elastic band (CI-NEB) method.

High-Throughput Predictions of the Stabilities of Multi-Type Long-Period Stacking Ordered Structures in High-Performance Mg Alloys.

The effects of 44 types of elements on the stabilities of I1-constitute multi-type long-period stacking-ordered (LPSO) structures in Mg alloys, such as 4H, 6H, 8H, 9R, 12H, 15R, and 16H phases, are systematically investigated by first-principle high-performance calculations. The intrinsic stacking-fault energies (ISFEs) and their increments are calculated along with the formation enthalpies of solute atoms, and interaction energies between solute atoms and LPSO structures. The results suggest that the 15R phase is the easiest to form and stabilize among these LPSO structures, and 44 types of solute atoms have different segregation characteristics in these LPSO structures.

Halogen Functionalization in the 2D Material Flatland: Strategies, Properties, and Applications.

Given the electronegativity and bonding environment of halogen elements, halogenation (i.e., fluorination, chlorination, bromination, and iodination) serves as a versatile strategy for chemical modifications of materials.

Mechanical properties of CrFeCoNiCu (0 ≤ ≤ 0.3) HEAs from first-principles calculations.

Frist-principles calculations combined with exact muffin-tin orbitals (EMTO) and coherent potential approximation (CPA) methods are conducted to investigate the effects of Cu content on mechanical properties of CrFeCoNiCu (0 ≤ ≤ 0.3) high-entropy alloys (HEAs), and the dependencies of relevant physical parameters on Cu content in HEAs are shown and discussed in this work. It is found that the equilibrium lattice constant increases linearly and the elastic constant decreases gradually with increasing Cu content, and the crystal structure of CrFeCoNiCu (0 ≤ ≤ 0.

Theoretical study of the mechanical properties of CrFeCoNiMo (0.1 ≤ ≤ 0.3) alloys.

Based on exact muffin-tin orbitals (EMTO) and coherent potential approximation (CPA), we investigate the effects of Mo content on the mechanical properties of CrFeCoNiMo (0.1 ≤ ≤ 0.3) high-entropy alloys (HEAs) with a face-centered-cubic (fcc) crystal structure; relevant physical parameters are calculated as a function of Mo content.

Very High Cycle Fatigue Behavior of a Directionally Solidified Ni-Base Superalloy DZ4.

The effect of casting pores on the very high cycle fatigue (VHCF) behavior of a directionally solidified (DS) Ni-base superalloy DZ4 is investigated. Casting and hot isostatic pressing (HIP) specimens were subjected to very high cycle fatigue loading in an ambient atmosphere. The results demonstrated that the continuously descending S-N curves were exhibited for both the casting and HIP specimens.