Computer simulation of materialsunder extreme conditions

• Main Author: Lukinov, Tymofiy
• Format: Doctoral Thesis
• Language: English
• Published: KTH, Kondenserade materiens teori 2016
• Subjects: ab initio; molecular dynamics; phase transition; metadynamics
• Online Access: http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-188146; http://nbn-resolving.de/urn:isbn:9789177290353

Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. My thesis is concerned with computer simulations undersuch a conditions. I address such problems as melting, solidsolid phase transitions, shockwave impact on material properties and chemical reactions under extreme conditions. We addressed these problems to facilitate simulations of phase transitions to provide some interpretation of experimental data andexplain enigmatic phenomena in interior of the Earth. === <p>QC 20160615</p>