Thermodynamics and kinetics of silicon under conditions of strong electronic excitation
Thermodynamics and kinetics of silicon under conditions of strong electronic excitation
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强电子激发条件下硅的热力学和动力学
DOI：
10.1063/1.3554410
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发表时间：
2011
影响因子：
3.2
通讯作者：
P. Schelling
中科院分区：
文献类型：
--
作者：
Lalit Shokeen;P. Schelling
我们提出了一个详细的分析，最近开发的经验势描述硅在强电子激发的条件下。势的参数作为电子温度Te的光滑函数给出，通过拟合有限温度密度泛函理论计算确定依赖性。我们分析了这个潜在的电子温度Te和晶格温度Tion的函数的热力学。潜在的预测声子谱与有限温度密度泛函理论，包括先前预测的晶格不稳定性。我们预测，熔化温度Tm强烈降低作为Te的函数。电子激发对从熔体结晶的速率具有强烈的影响。特别地，高Te导致从熔体生长晶体的动力学非常慢，这主要是由于金刚石随着Te增加变得不太稳定的事实。最后，我们探讨退火非晶硅（a-Si）…
We present a detailed analysis of a recently-developed empirical potential to describe silicon under conditions of strong electronic excitation. The parameters of the potential are given as smooth functions of the electronic temperature Te, with the dependence determined by fitting to finite-temperature density-functional theory calculations. We analyze the thermodynamics of this potential as a function of the electronic temperature Te and lattice temperature Tion. The potential predicts phonon spectra in good agreement with finite-temperature density-functional theory, including the previously predicted lattice instability. We predict that the melting temperature Tm decreases strongly as a function of Te. Electronic excitation has a strong effect on the rate of crystallization from the melt. In particular, high Te results in very slow kinetics for growing crystal from the melt, due mainly to the fact that diamond becomes much less stable as Te increases. Finally, we explore annealing amorphous Si (a-Si) ...
影响因子：
3.7
作者：
Khakshouri, S.;Alfe, D.;Duffy, D. M.
通讯作者：
Duffy, D. M.