Mühendislik Fakültesi

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Browsing Mühendislik Fakültesi by Publisher "Elsevier B.V."

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    Data-Driven Discovery and DFT Modeling of Fe4H on the Atomistic Level
    (Elsevier B.V., 2024) Zagorac, Dejan; Zagorac, Jelena; Djukic, Milos B.; Bal, Burak; Schön, Johann Christian
    Since their discovery, iron and hydrogen have been two of the most interesting elements in scientific research, with a variety of known and postulated compounds and applications. Of special interest in materials engineering is the stability of such materials, where hydrogen embrittlement has gained particular importance in recent years. Here, we present the results for the Fe-H system. In the past, most of the work on iron hydrides has been focused on hydrogen-rich compounds since they have a variety of interesting properties at extreme conditions (e.g. superconductivity). However, we present the first atomistic study of an iron-rich Fe4H compound which has been predicted using a combination of data mining and quantum mechanical calculations. Novel structures have been discovered in the Fe4H chemical system for possible experimental synthesis at the atomistic level. © 2024 Elsevier B.V., All rights reserved.
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    Formation of a Very High-Density Amorphous Phase of Carbon and Its Crystallization into a Simple Cubic Structure at High Pressure
    (Elsevier B.V., 2021) Durandurdu, M.
    We report a direct computational evidence of a two-step transformation sequence for tetrahedral amorphous carbon (ta-C) with increasing pressure. First, ta-C gradually transforms into a very high-density amorphous phase (VHDA) phase. Second, the VDHA phase converts into a simple cubic (SC) crystal. The structural defects formed during the high-pressure treatment play important roles for the formation and stabilization of the SC structure, rather than favorable the SC4 crystal. These phase transformations are reversible. © 2021 Elsevier B.V., All rights reserved.