Zobrazeno 1 - 10
of 211
pro vyhledávání: '"Antonelli, Alex"'
The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of TiXSn (X=Ni,
Externí odkaz:
http://arxiv.org/abs/2312.09186
We employed first-principles calculations to investigate the thermoelectric transport properties of the compound As$_2$Se$_3$. Early experiments and calculations have indicated that these properties are controlled by a kind of native defect called an
Externí odkaz:
http://arxiv.org/abs/2307.14078
Autor:
Chaves, Anderson S., Pizzochero, Michele, Larson, Daniel T., Antonelli, Alex, Kaxiras, Efthimios
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A detailed underst
Externí odkaz:
http://arxiv.org/abs/2302.00202
The record-breaking thermoelectric performance of tin selenide (SnSe) has motivated the investigation of analogue compounds with the same structure. A promising candidate that emerged recently is germanium selenide (GeSe). Here, using extensive first
Externí odkaz:
http://arxiv.org/abs/2202.05986
Publikováno v:
Phys. Rev. B 104, 115204 (2021)
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles investigation of the dominant scattering mechanisms governing all thermoel
Externí odkaz:
http://arxiv.org/abs/2107.02957
Autor:
Cajahuaringa, Samuel, Antonelli, Alex
We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage of the dCCI method
Externí odkaz:
http://arxiv.org/abs/2103.10449
Publikováno v:
Phys. Rev. B 102, 125116 (2020)
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate integrations
Externí odkaz:
http://arxiv.org/abs/2006.16954
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTraP code has been largely used to efficiently calculate thermoelectric
Externí odkaz:
http://arxiv.org/abs/2006.05506
Autor:
Alvarez-Donado, René, Antonelli, Alex
Publikováno v:
Phys. Rev. Research 2, 013202 (2020)
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible scaling methods.
Externí odkaz:
http://arxiv.org/abs/1907.02611
Publikováno v:
Phys. Rev. Materials 3, 085601 (2019)
The fragile-to-strong crossover seems to be a general feature of metallic glass-forming liquids. Here, we study the behavior of shear viscosity, diffusion coefficient and vibrational density of states for Cu$_\text{x}$Zr$_\text{x}$Al$_{\text{100-2x}}
Externí odkaz:
http://arxiv.org/abs/1904.08508