Related papers: Defect behavior and radiation tolerance of MAB pha…

MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…

Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…

In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified…

Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining…

The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four new MAB phases M2AB2 (M=Mo, Ta…

The mechanical and magnetic properties of the newly discovered MAB-phase class of materials based upon AlFe2B2 were investigated. The samples were synthesised from stoichiometric amounts of all constituent elements. X-ray diffraction shows…

In this study, we have used density functional theory (DFT) based first-principles investigation of the physical properties of prospective NbAlB compound for the first time. From the analysis of the cohesive energy and enthalpy of…

A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…

The compounds BaMn2As2 and BaFe2As2 both crystallize in the body-centered-tetragonal ThCr2Si2-type (122-type) structure at room temperature but exhibit quite different unit cell volumes and very different magnetic and electronic transport…

MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this…

Structure-property relationships is a key materials science concept that enables the design of new materials. In the case of materials for application in radiation environments, correlating radiation tolerance with fundamental structural…

Radiation tolerance is determined as the ability of crystalline materials to withstand the accumulation of the radiation induced disorder. Nevertheless, for sufficiently high fluences, in all by far known semiconductors it ends up with…

An interesting class of ternary metallic borides, known as the 212 MAX phase borides, is the recent advancement of the MAX phase family. In this article, results from ab-initio calculations on unexplored Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and…

In order to increase the accelerating gradient of Superconducting Radio Frequency (SRF) cavities, Magnesium Diboride (MgB2) opens up hope because of its high transition temperature and potential for low surface resistance in the high RF…

The resistive response of Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ to AC mechanical deformation is considered in the multi-domain state. This resistance change depends both upon the anelastic relaxation of domain walls and upon the relation…

MoTe2 is the least explored material in the Molybdenum-chalcogen family, which crystallizes in thermodynamically stable semiconducting 2H phase at \textless 500 C and 1T' metallic phase at higher temperatures. Molecular beam epitaxy (MBE)…

Amorphous interfacial complexions are particularly resistant to radiation damage and have been primarily studied in alloys with good glass-forming ability, yet recent reports suggest that these features can form even in immiscible alloys…

Aiming to simulate the radiation damage effect on a dual alpha+beta phase Ti-6Al-4V alloy utilized as high-intensity accelerator beam window material, a series of irradiation experiments were conducted with a 2.8 MeV-Fe^2+ ion beam in…

Magnetic materials with high mobilities are intriguing subject of research from both fundamental and application perspectives. Based on first-principle calculations, we investigate the physical properties of the already synthesized AMnBi(A…

Chemically _ driven isothermal close space vapour transport was used to prepare pure MoO2 films which were eventually converted to MoO3 by annealing in air. According to temperature_dependent Raman measurements, the MoO2/MoO3 phase…