Inelastic phonon transport across atomically sharp metal/semiconductor interfaces

Understanding thermal transport across metal/semiconductor interfaces is crucial for heat dissipation of electronics The dominant heat carriers in non-metals, phonons, transport elastically across most interfaces, except for a few extreme cases where the two materials that formed the interface are highly dissimilar with a large difference in Debye temperature. In this work we show that even for two materials with similar Debye temperatures (Al/Si, Al/GaN), a substantial portion of phonons will transport inelastically across their interfaces at high temperatures, significantly enhancing interface thermal conductance. Moreover, we find that interface roughness strongly affects phonon transport process. For atomically sharp interfaces, phonons are allowed to transport inelastically and interface thermal conductance linearly increases at high temperatures. With increasing interface roughness, inelastic phonon transport rapidly diminishes. Our results provide new insights on phonon transport across interfaces and open up opportunities to engineering interface thermal conductance specifically for materials of relevance to microelectronics.

Thermodynamics of lattice vibrations in non-cubic crystals: the zinc lattice revisited

A phenomenological model of anisotropic lattice vibrations is proposed, using a temperature-dependent spectral cutoff and varying Debye temperatures for the vibrational normal components. The internal lattice energy, entropy and Debye–Waller B factors of non-cubic elemental crystals are derived. The formalism developed is non-perturbative, based on temperature-dependent linear dispersion relations for the normal modes. The Debye temperatures of the vibrational normal components differ in anisotropic crystals; their temperature dependence and the varying spectral cutoff can be inferred from the experimental lattice heat capacity and B factors by least-squares regression. The zero-point internal energy of the phonons is related to the low-temperature limits of the mean-squared vibrational amplitudes of the lattice measured by X-ray and γ-ray diffraction. A specific example is discussed, the thermodynamic variables of the hexagonal zinc lattice, including the temperature evolution of the B factors of zinc. In this case, the lattice vibrations are partitioned into axial and basal normal components, which admit largely differing B factors and Debye temperatures. The second-order B factors defining the non-Gaussian contribution to the Debye–Waller damping factors of zinc are obtained as well. Anharmonicity of the oscillator potential and deviations from the uniform phonon frequency distribution of the Debye theory are modeled effectively by the temperature dependence of the spectral cutoff and Debye temperatures.

Structure, Morphology, Heat Capacity, and Electrical Transport Properties of Ti3(Al,Si)C2 Materials

A study of Ti3Al1−xSixC2 (x = 0 to x = 1) MAX-phase alloys is reported. The materials were obtained from mixtures of Ti3AlC2 and Ti3SiC2 powders with hot pressing sintering technique. They were characterised with X-ray diffraction, heat capacity, electrical resistivity, and magnetoresistance measurements. The results show a good quality crystal structure and metallic properties with high residual resistivity. The resistivity weakly varies with Si doping and shows a small, positive magnetoresistance effect. The magnetoresistance exhibits a quadratic dependence on the magnetic field, which indicates a dominant contribution from open electronic orbits. The Debye temperatures and Sommerfeld coefficient values derived from specific heat data show slight variations with Si content, with decreasing tendency for the former and an increase for the latter. Experimental results were supported by band structure calculations whose results are consistent with the experiment concerning specific heat, resistivity, and magnetoresistance measurements. In particular, they reveal that of the s-electrons at the Fermi level, those of Al and Si have prevailing density of states and, thus predominantly contribute to the metallic conductivity. This also shows that the high residual resistivity of the materials studied is an intrinsic effect, not due to defects of the crystal structure.

Effect of High Pressure on the Solidification of Al–Ni Alloy

The effect of high pressure on the microstructure of hypo-peritectic Al–38wt.%Ni alloy was studied. The results show that Al3Ni and Al3Ni2 phases coexist at ambient pressure. However, it becomes a typical hyper-eutectic microstructure when synthesized at 2 GPa and 4 GPa. Meanwhile, the interface temperature of Al3Ni and Al3Ni2 phases was calculated with the combination of the BCT dendrite growth model, which is suitable for the Al3Ni2 phase. According to the highest interface temperature principle, the result shows that the Al3Ni phase dominates over 1–5 GPa. Finally, the Debye temperature and potential energy of the hypo-peritectic Al–38wt.%Ni alloy under different pressures were researched. Based on the low temperature specific heat-capacity curve. The Debye temperatures at ambient pressure, 2 GPa, and 4 GPa are 504.4 K, 508.71 K and 515.36 K, respectively, and the potential energy in the lowest point decreases with the increase of pressure.

Crystal structure refinements of stoichiometric Ni3Se2 and NiSe

Single crystals of Ni3Se2 (trinickel diselenide) and NiSe (nickel selenide) with stoichiometric chemical compositions were grown in evacuated silica-glass tubes. The chemical compositions of the single crystals of Ni3Se2 and NiSe were determined by scanning electron microscopy and energy-dispersive X-ray spectroscopy (SEM/EDS). The crystal structures of Ni3Se2 [rhombohedral, space group R32, a = 6.02813 (13), c = 7.24883 (16) Å, Z = 3] and NiSe [hexagonal, space group P63/mmc, a = 3.66147 (10), c = 5.35766 (16) Å, Z = 2] were analyzed by single-crystal X-ray diffraction and refined to yield R values of 0.020 and 0.018 for 117 and 85 unique reflections, respectively, with F o > 4σ(F o). R32 is a Sohncke type of space group where enantiomeric structures can exist; the single-domain structure obtained by the refinement was confirmed to be correct by a Flack parameter of −0.05 (2). The existence of Ni—Ni bonds was confirmed in both compounds, in addition to the Ni—Se bonds. The value of the atomic displacement parameter (mean-square displacement) of each atom in NiSe was larger than that in Ni3Se2. The larger amplitude of the atoms in NiSe corresponds to longer Ni—Se and Ni—Ni bond lengths in NiSe than in Ni3Se2. The Debye temperatures, θD, estimated from observed mean-square displacements for Ni and Se in Ni3Se2, were 322 and 298 K, respectively, while those for Ni and Se in NiSe were 246 and 241 K, respectively. The existence of large cavities in the structure and the weak bonding force are likely responsible for the brittle and soft nature of the NiSe crystal.

Structural, electronic, mechanical and thermodynamic properties of half-metallic rh2fez (z = ga, in) full heusler compounds from first principles

We report on the structural, electronic, mechanical, and thermodynamic properties of Rh2FeGa and Rh2FeIn full Heusler alloys from first principles. Results for the structural analysis establishes structural stability with a negative formation energy of -0.2175 eV and -0.2082 eVfor Rh2FeGa and Rh2FeIn, respectively. The lattice constants and electronic properties compare favorably with reports from existing literature. The compounds are both anisotropic and mechanically stable, having checked out with the Born and Huang criteria. Rh2FeIn alloy is more ductile, yet, harder, and stiffer compared to its Rh2FeGa counterpart. The Debye temperatures of 400.124 K and 267. 738 K recorded for Rh2FeGa and Rh2FeIn, respectively, is consistent with the expectation that the main group element's atomic size has an inverse relationship with the Debye temperature. Therefore, indium with the larger atomic size has a lesser Debye temperature. Both compounds obey the Dulong-Petit limit at temperatures between 400 K and 500 K. The specific heat capacity at constant volume 𝐶𝜐 of 96.5 𝐽 𝑚𝑜𝑙−1𝐾−1 and 98 𝐽 𝑚𝑜𝑙−1𝐾 −1 for Rh2FeIn and Rh2FeGa alloys suggests thermodynamic stability of the compounds at moderate temperatures. Keywords: Density functional theory; Density functional perturbation theory; Half-Heusler compounds; Mechanical Properties; Thermodynamic properties.