✦ LIBER ✦

Melting and isothermal bulk modulus of the rocksalt phase of ZnO with molecular dynamics simulation

✍ Scribed by Xiaowei Sun; Qifeng Chen; Chengwei Wang; Yan Li; Jian Wang

Publisher: Elsevier Science
Year: 2005
Tongue: English
Weight: 281 KB
Volume: 355
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2004.10.031

No coin nor oath required. For personal study only.

✦ Synopsis

The Buckingham potential has been employed to simulate the melting of the rocksalt phase of ZnO over a wide pressure-temperature range and isothermal bulk modulus with shell model molecular dynamics method. The melting curve from molecular dynamics simulations is in good agreement with the results obtained from Lindemann melting equation in the pressure below 7 GPa. The calculated null compression bulk modulus is compared with the available experimental data and other theoretical results. At extended temperature ranges, the isothermal bulk modulus has also been predicted up to 3000 K.

📜 SIMILAR VOLUMES

Molecular Mechanism of the Hydration of

Molecular Mechanism of the Hydration of Candida antarctica Lipase B in the Gas Phase: Water Adsorption Isotherms and Molecular Dynamics Simulations

✍ Ricardo J. F. Branco; Marianne Graber; Vinciane Denis; Jürgen Pleiss 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 495 KB 👁 3 views

Prediction of EPR Spectra of Liquid Crys

Prediction of EPR Spectra of Liquid Crystals with Doped Spin Probes from Fully Atomistic Molecular Dynamics Simulations: Exploring Molecular Order and Dynamics at the Phase Transition

✍ Egidisus Kuprusevicius; Dr. Ruth Edge; Dr. Hemant Gopee; Dr. Andrew N. Cammidge; 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 336 KB 👁 3 views

Study of the Nature and Mechanism of the

Study of the Nature and Mechanism of the Rhombohedral-to-Cubic Phase Transition in α-AlF3 with Molecular Dynamics Simulations.

✍ Santanu Chaudhuri; Peter J. Chupas; Mark Wilson; Paul Madden; Clare P. Grey 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 54 KB 👁 2 views