.png){kind=icon}
返回
Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevB.98.024304.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Radiation can drive the electrons in a material out of thermal equilibrium with the nuclei, producing hot, transient electronic states that modify the interatomic potential energy surface. We present a rigorous formulation of two-temperature molecular dynamics that can accommodate these electronic effects in the form of electronic-temperature-dependent force fields. Such a force field is presented for silicon, which has been constructed to reproduce the ab initio-derived thermodynamics of the diamond phase for electronic temperatures up to 2.5 eV, as well as the structural dynamics observed experimentally under nonequilibrium conditions in the femtosecond regime. This includes nonthermal melting on a subpicosecond timescale to a liquidlike state for electronic temperatures above similar to 1 eV. The methods presented in this paper lay a rigorous foundation for the large-scale atomistic modeling of electronically driven structural dynamics with potential applications spanning the entire domain of radiation damage.
Keyword:
X-RAY-DIFFRACTION
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
LASER-PULSES
SI
SEMICONDUCTORS
TRANSITIONS
GERMANIUM
INSTABILITY
DISORDER
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
机构
引用论文
Inducing and probing non-thermal transitions in semiconductors using femtosecond laser pulses.png)
NATURE MATERIALS
NATURE MATERIALSIF38.5
PREAI
分享收藏Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium 从头算 锗中液态-金属-非晶-半导体跃迁的分子动力学模拟
PREAI
分享收藏
查看更多内容