Ab Initio Computational Materials Science

dc.authorid0000-0001-6289-9320
dc.contributor.authorDeligöz, Engin
dc.date.accessioned2025-02-06T13:59:13Z
dc.date.available2025-02-06T13:59:13Z
dc.date.issued2024
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractAb initio ((Latin for “from the beginning”) computational materials science is play an important role in accelerating the development and optimization of new materials. It is widely used in materials science. The aim is to simulate the properties of materials in order to understand and complement experiments. Scientists use these methods in the discovery of new materials, materials design, catalysis and chemical reaction mechanisms. Ab initio method (often referred to as firstprinciples methods) contains no experimental input other than the fundamental physical constants, making it possible to analyze the properties of systems that are difficult to characterize experimentally, or to predict the physical properties of materials that have not yet been made. We present an overview of the capabilities of ab initio methods in the structural and mechanical properties, illustrated with an example for 2D orthorhombic ?-GeSe compound using the VASP computer program.
dc.identifier.endpage132en_US
dc.identifier.startpage131en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12451/12933
dc.language.isoen
dc.publisherICMATSE
dc.relation.ispartofnternational Conference on Advanced Materials Science & Engineering and High Tech Devices Applications; Exhibition (ICMATSE 2024)
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectAb Initio
dc.subjectFirst-Principles
dc.subjectComputational Materials Science
dc.titleAb Initio Computational Materials Science
dc.typeConference Object

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