Related papers: {\omega} structure in steel: a first-principles st…
The changes in magnetic properties of Ce(Fe0.9Co0.1)2 compound with increasing disorder are discussed in the paper. Homogeneous alloys are known to undergo the phase transition from ferromagnetic to antiferromagnetic state accompanied by…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
The internal states or local structures of bulk metallic glass (BMGs) can be well reflected from the changes of density, structural relaxation as well as the elastic constants. With the increasing free volume (FV) content, more local atomic…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
Using special quasirandom structures (SQS's), we perform first-principles calculations studying the metastable bcc NiCu and FeCu alloys which occur in Fe-Cu-Ni alloy steels as precipitated second phase. The mixing enthalpies, density of…
This article presents a brief review of the nanoscale free-electron model, which provides a continuum description of metal nanostructures. It is argued that surface and quantum-size effects are the two dominant factors in the energetics of…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
A general linear stability analysis of simple metal nanowires is presented using a continuum approach which correctly accounts for material-specific surface properties and electronic quantum-size effects. The competition between surface…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{ab initio} density-functional theory calculations. We find that the cubic elastic constants and the…
Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are…
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the…
Motivated by the possible existence of other universes, with possible variations in the laws of physics, this paper explores the parameter space of fundamental constants that allows for the existence of stars. To make this problem…
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.…
Transition metals (TMs) implanted in oxides with rock-salt crystal structures (for example MgO and BaO) are assumed to substitute cations (Mg in case of MgO) from the lattice sites. We show that not all implanted TMs substitute cations but…
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important…