相关论文: Anharmonicity changes the solid solubility of an a…

Using density-functional ab initio theoretical techniques, we study (Ga$_{1-x}$In$_x$)$_2$O$_3$ in both its equilibrium structures (monoclinic $\beta$ and bixbyite) and over the whole range of composition. We establish that the alloy…

Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…

Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…

Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high entropy alloys (a-HEA) have been extended to x=0.5 in order to compare behaviours of…

Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…

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…

The Quasi-harmonic (QH) approximation uses harmonic vibrational frequencies omega(H,Q,V), computed at volumes V near the volume where the Born-Oppenheimer (BO) energy is minimum. When this is used in the harmonic free energy, QH…

The paper introduces a simple quantum model to calculate in a general way allowed frequencies and energy levels of the anharmonic oscillator. The theoretical basis of the approach has been introduced in two early papers aimed to infer the…

We have studied the effect of magnetic field on a non-stoichiometric Heusler alloy Ni$_{50}$Mn$_{35}$In$_{15}$ that undergoes a martensitic as well as a magnetic transition near room temperature. Temperature dependent magnetization…

We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…

Low dimensional systems with a vanishing band-gap and a large electron-hole interaction have been proposed to be unstable towards exciton formation. As the exciton binding energy increases in low dimension, conventional wisdom suggests that…

Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…

We present numerical investigations of the dynamics on the energy landscape of a realistic model of the high-temperature ceramic a-Si3B3N7. Below a critical temperature Tc = 2000 K, the system is no longer in equilibrium, and we predict…

To gain a deeper insight into the anomalous yield behavior of Ni3Al, it is essential to obtain temperature-dependent formation Gibbs energies of the relevant planar defects. Here, the Gibbs energy of the complex stacking fault (CSF) is…

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…

Niobium nitride (NbN) is renowned for its exceptional mechanical, electronic, magnetic, and superconducting properties. The ideal 1:1 stoichiometric $\delta$-NbN cubic phase, however, is known to be dynamically unstable, and repeated…

Materials that exhibit zero thermal expansion have numerous applications, ranging from everyday ceramic hobs to telescope mirrors to devices in optics and micromechanics. These materials include glass ceramics containing crystal phases with…

Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…

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…

We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…