Related papers: {\omega} structure in steel: a first-principles st…
Background: Nuclear pasta, emerging due to the competition between the long-range Coulomb force and the short-range strong force, is believed to be present in astrophysical scenarios, such as neutron stars and core-collapse supernovae. Its…
In this paper we study a gaseous Bose-Einstein condensate (BEC) and show that: (i) A minimum value of the interaction is needed for the existence of stable persistent currents. (ii) Vorticity is not a fundamental invariant of the system, as…
The observation of sub-grained cellular features in additively manufactured (AM)/selectively laser melted (SLM) 316L stainless steel components has remained an interesting, though incompletely understood phenomenon. However, the recently…
Understanding and predicting a material's performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires the knowledge of the structure, morphology and…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
(Shortened) Thermal instability of partially ionized plasma is investigated by linear perturbation analysis. According to the previous studies under the one fluid approach, the thermal instability is suppressed due to the magnetic pressure.…
In the last decade there has been a breakthrough in the construction of theories leading to models for the simulation of atomic scale processes in steel. In this paper the theory is described and developed and used to demonstrate…
The structural properties of the ROFeM (R=La, Nd; M=As, P) materials have been analyzed by means of electron diffraction, high-resolution transmission-electron microscopy (TEM) and in-situ cooling TEM observations. The experimental results…
Interstitials (carbon and nitrogen) are crucial alloying elements for optimizing the mechanical performance of the twinning-induced plasticity (TWIP) steels in terms of the stacking fault energy (SFE). First-principles calculations have…
It is shown that a compound elastic structure, which displays a dynamic instability, may be designed as the union (or 'fusion') of two structures which are stable when separately analyzed. The compound elastic structure has two degrees of…
Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…
We perform detailed first principles calculations of the structural parameters at zero pressure and high pressure, the elastic properties, phonon dispersion relation, and ideal strengths of U$_2$Mo with $C11_b$ structure. In contrast to…
In alloy solidification, the transport processes of heat and solute result in morphological instability of the interface, forming different patterns of solidification structure and determining the mechanical properties of components. As the…
Local perturbations of crystal and magnetic structure of $\gamma$-iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is shown that the carbon impurity creates locally a region of…