Related papers: Understanding the mechanical properties of reduced…
Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…
First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc)…
A large body of literature within the additive manufacturing (AM) community has focused on successfully creating stable tungsten (W) microstructures due to significant interest in its application for extreme environments. However,…
In this work the global and local mechanical properties of the magnetocaloric intermetallic LaFe11.2Si1.8 alloy are investigated by a combination of different testing and characterization techniques in order to shed light on the partly…
In this work we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered local moment (DLM) picture in the framework of density…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
Using \emph{ab initio} alloy theory formulated within the exact muffin-tin orbitals theory in combination with the coherent potential approximation, we investigate the ideal tensile strength (ITS) in the $[001]$ direction of bcc…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe$_3$C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
ODS steels based on yttrium oxide have been suggested as potential fusion reactor wall materials due to their observed radiation resistance properties. Presumably this radiation resistance can be related to the interaction of the particle…
During the last years, the scientific and industrial community has focused on the astonishing properties of Fe-Mn-Al-C steels. These high advanced steels allow high-density reductions about ~15% lighter than conventional steels, high…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
This paper is devoted to experimental characterisation of linear thermal expansion coefficient (LTEC) and mechanical characteristics of the laser deposited Cu-Fe system multilayer functionally graded (FG) structures and binary Cu-Fe alloys,…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in elemental Nb with that in brittle NbMoTaW and ductile…