相关论文: Structural Properties and Relative Stability of (M…
We use three-dimensional phase-field simulations to investigate the dynamics of the two-phase composite patterns formed upon during solidification of eutectic alloys. Besides the spatially periodic lamellar and rod patterns that have been…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
Bounded-input bounded-output stability condition of linear time invariant (LTI) distributed-order system over integral interval $(0,1)$ has been established for the first time. Two cases about weighting function of the distributed order are…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT+CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron…
We study phase segregation in a model alloy undergoing both ordering and decomposition, using computer simulations of Kawasaki exchange dynamics on a square lattice. Following a quench into the miscibility gap we observe an early stage in…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…