Topic
Debye model
About: Debye model is a research topic. Over the lifetime, 7462 publications have been published within this topic receiving 133987 citations.
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TL;DR: In this paper, the electron screening in the 7Li (p, α ) α reaction has been studied at E p = 30 to 100 keV for different environments: Li2WO4 insulator, Li metal, and PdLi alloys.
53 citations
TL;DR: In this paper, the size dependence of the melting temperature of fine particles is discussed, on the basis of the Debye model and the Lindemann law, by phenomenologically taking into account surface phonon softening.
Abstract: The size dependence of the melting temperature of fine particles is discussed, on the basis of the Debye model and the Lindemann law, by phenomenologically taking into account surface phonon softening.
53 citations
TL;DR: In this article, the authors have made an investigation on the resonances for positronium negative ion in various model plasma environments using the stabilization method and derived the ground-state energy eigenvalues for various Debye lengths.
Abstract: We have made an investigation on the resonances for positronium negative ion ${\mathrm{Ps}}^{\ensuremath{-}}$ in various model plasma environments. The $2{s}^{2}\phantom{\rule{0.2em}{0ex}}^{1}S^{e}$ autoionization resonance state in ${\mathrm{Ps}}^{\ensuremath{-}}$ ion is determined by calculating the density of resonance states using the stabilization method. We have also performed accurate variational calculations to obtain ground-state energy eigenvalues of ${\mathrm{Ps}}^{\ensuremath{-}}$ for various Debye lengths. A screened Coulomb potential obtained from the Debye model is used to represent the interaction between the charged particles. A correlated wave function has been used to represent the correlation effect between the three charge particles. The calculated resonance energies and widths for various Debye parameters ranging from infinity to a small value along with the ground-state energies are reported.
52 citations
TL;DR: In this paper, the authors applied the inhomogeneous nonequilibrium molecular dynamics (NEMD) scheme to model heat conduction in thin silicon films and found that in a film thickness range of about 2-32 nm, the calculated thermal conductivity decreases almost linearly as the film thickness is reduced, exhibiting a remarkable reduction compared with the bulk experimental data.
Abstract: Molecular dynamics simulations are performed to explore the thermal conductivity in the cross-plane direction of single-crystal thin silicon films. The silicon crystal has diamond structure, and the Stillinger-Weber potential is adopted. The inhomogeneous nonequilibrium molecular dynamics (NEMD) scheme is applied to model heat conduction in thin films. At average temperature T = 500 K, which is lower than the Debye temperature ΘD = 645 K, the results show that in a film thickness range of about 2–32 nm, the calculated thermal conductivity decreases almost linearly as the film thickness is reduced, exhibiting a remarkable reduction as compared with the bulk experimental data. The phonon mean free path is estimated and the size effect on thermal conductivity is attributed to the reduction of phonon mean free path according to the kinetic theory.
52 citations
Journal Article•
TL;DR: In this paper, the authors performed ab initio calculations on 29 nitride phases of transition metals from the 3d, 4d and 5d rows, in NbO structure, calculated cohesive energy, lattice constant and elastic constants C11, C12 and C44, and derived mechanical moduli, related ratios and hardness.
Abstract: We have performed ab initio calculations on 29 nitride phases of transition metals from the 3d, 4d and 5d rows, in NbO structure. We calculated cohesive energy, lattice constant and elastic constants C11, C12 and C44, and derived mechanical moduli, related ratios and hardness. For five out of the ten 3d transition metal nitrides, namely, CrN, MnN, FeN, CoN and NiN, cohesive energy in this new structure is similar to that of the same composition in the rocksalt structure. The lattice constant and bulk modulus were found to be anti-correlated. We observed the correlation between the shear modulus (G), Pugh’s ratio (k) and derived Vickers hardness (HV). For identical metal element significant variations in the mechanical properties of nitrides are found between rocksalt and NbO structures. However for a fixed structure, 3d, 4d and 5d metal nitrides behave similarly. We computed Debye temperature and demonstrated its correlation with HV as proposed by Madelung, Einstein and Deus. The nitrides, CrN, MoN and WN in NbO structure show values of HV larger than 20 GPa. We showed systematically that C44, G, k and HV are anti-correlated with the number of electronic states around EF, leading to a semi-quantitative link of nitride electronic structure to mechanical instability and hardness. The local density of states demonstrating systematic evolution of the electronic structure with the number of d electrons in the metal atoms was studied. Bader charge transfer from metal to nitrogen atom was analyzed throughout the 29 nitrides showing comparison with rocksalt structure and experimental electronegativity data.
52 citations