Simuliranje deformacije u metalima na atomskoj razini

undergraduate thesis

• Title (english): Atomistic simulations of deformations in metals
• Author: Tomislav Novak
• Mentor: Robert Pezer (mentor)
• Committee member: Stjepan Kožuh (predsjednik povjerenstva)
• Committee member: Robert Pezer (član povjerenstva)
• Committee member: Mirko Gojić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Metallurgy; Sisak
• Defense date and country: 2018-09-17, Croatia
• Scientific / art field, discipline and subdiscipline: TECHNICAL SCIENCES; Metallurgy

Abstract

Molekularna dinamika je metoda u kojoj se gibanje svakog pojedinog atoma ili molekule izračunava izravnom primjenom Newtonovih zakona (posebno 2.). Praktičan račun će uključiti veliki broj čestica, od nekoliko desetina do čak nekoliko milijuna. U tako složenim proračunima nužno je koristiti kompjutorsko simuliranje jer je kompleksni izračun nemoguće obaviti analitički za inženjerski relevantne sisteme. Makroskopske veličine se dobivaju statističkom obradom mikroskopskih putanja čestica. To je alat koji možemo koristiti za razumijevanje makroskopske fizike polazeći od atomskih fenomena. Ova metoda posljednjih godina doživljava veliki uzlet i ima široku primjenu za proračun termodinamičkih svojstava plinova, kapljevina i čvrste tvari. U ovom radu ćemo predstaviti simulaciju jednostavnog, ali iznimno važnog eksperimenta jednoosnog istezanja gredice aluminija korištenjem realnog međuatomskog potencijala pri čemu ćemo odrediti krivulju naprezanja-deformacija za sisteme pri različitim temperaturama te ih međusobno usporediti.

Abstract (english)

Molecular dynamics is a method of calculating the motion of each individual atom or molecule utilizing Newton's laws of motion (in particular the 2nd law). The practical approach will include a large number of particles, from several dozens to even a few million. In such a complex calculation, the use of computer simulations is a must because the complex calculation cannot be done analytically for engineering relevant systems. Macroscopic physical quantities are going to be obtained by using statistical analysis of the microscopic particle trajectories. It is a tool for enhancing our understanding of the macroscopic physics starting from atomistic phenomena. This method has received a large boost within the last few years and has found application in the calculation of thermodynamic properties of gases, liquids, and solids. In this work, we shall present a simulation of a simple, but exceptional, uniaxial tensile test of an aluminum bar based on the realistic interatomic potential. We shall determine the stress-strain curve at different temperatures and compare them..

• Keywords: molekularna dinamika; atomističko simuliranje; jednoosno naprezanje
• Keywords (english): molecular dynamics; atomistic calculations; uniaxial tension
• Language: croatian
• URN:NBN: urn:nbn:hr:115:076453
• Study programme: Title: Metallurgy; specializations in: Metallurgical Engineering, Industrial Ecology; Course: Metallurgical Engineering; Study programme type: university; Study level: undergraduate; Academic / professional title: sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka metalurgije (sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka metalurgije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2018-10-01 10:04:33