✦ LIBER ✦

Quantum mechanical simulations of electronic stopping in metals

✍ Scribed by D.R. Mason; C.P. Race; W.M.C. Foulkes; M.W. Finnis; A.P. Horsfield; A.P. Sutton

Book ID: 103864138
Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 575 KB
Volume: 269
Category: Article
ISSN: 0168-583X
DOI: 10.1016/j.nimb.2010.11.052

No coin nor oath required. For personal study only.

✦ Synopsis

The close spacing of electron energy levels at the Fermi surface of a metal allows for a ready exchange of energy between ionic and electronic subsystems. In molecular dynamics (MD) simulations of fast moving ions, the heat transfer to electrons is sometimes modelled as a frictional force that slows the ions. Quantum mechanical simulations lay bare these processes and reveal how best to characterise electronic friction and heating for direct incorporation into MD. In this paper, we discuss the limitations of the description of electronic damping as a viscous force, the validity of the two-temperature model, and how the non-adiabatic movement of electrons between bonds leads to directional stopping.

📜 SIMILAR VOLUMES

Large-scale quantum mechanical simulatio

Large-scale quantum mechanical simulations of high-Z metals

✍ Yang, L. H. ;Hood, Randolph Q. ;Pask, J. E. ;Klepeis, J. E. 📂 Article 📅 2007 🏛 Springer 🌐 English ⚖ 339 KB

Quantum Mechanical Model of Electronic S

Quantum Mechanical Model of Electronic Stopping Power for Ions in a Free Electron Gas

✍ Yang Chen; Di Li; Geng Wang; Li Lin; Stimit Oak; Gaurav Shrivastav; Al F. Tasch; 📂 Article 📅 2002 🏛 Springer 🌐 English ⚖ 206 KB

Defect production and electronic stoppin

Defect production and electronic stopping for light ions in metals

✍ R.S. Averback; R. Benedek; K.L. Merkle; L.J. Thompson 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 532 KB

Quantum mechanics: Evolution stopped in

Quantum mechanics: Evolution stopped in its tracks

✍ Vaidman, Lev 📂 Article 📅 2008 🏛 Nature Publishing Group 🌐 English ⚖ 175 KB

Quantum mechanical/molecular mechanical

Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water

✍ Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 879 KB

## Abstract Classical molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) MD simulations have been performed to investigate the structural and dynamical properties of the Tl(III) ion in water. A six‐coordinate hydration structure with a maximum probability of the Tl

Large-scale quantum mechanical simulatio

Large-scale quantum mechanical simulations of carbon nanowires

✍ Madhu Menon; Ernst Richter; Padma Raghavan; Keita Teranishi 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 216 KB

The stability of quasi-one-dimensional structures of carbon is investigated using a generalized tight-binding molecular-dynamics scheme. Large-scale simulations are made possible by the parallel implementation of the diagonalization routines. Our results show that these structures can be stable prov