Predicting As $$_{x}$$ x Se $$_{1-x}$$ 1 - x Glass Transition Onset Temperature
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Predicting As xSe1−x Glass Transition Onset Temperature Yun Zhang1 · Xiaojie Xu1 Received: 5 July 2020 / Accepted: 18 August 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The As–Se glass is a large subgroup in the class of chalcogenide glass, which is widely used in electronics and photonics. Glass transition onset temperature, Tg , is an important thermal parameter that needs to be considered during manufacturing and practical applications. Numerous experimental and theoretical approaches have been conducted to investigate Tg , but they tend to be resource-intensive and complicated. In this study, we develop the multivariate linear regression model to shed light on the relationship between physical attributes and AsxSe1−x Tg . The model is simple and highly accurate that contributes to fast estimations of Tg. Keywords Chalcogenide glass · Glass transition temperature · Linear regression · Selenide
1 Introduction Chalcogenide glass (ChG) contains at least one of the chalcogen elements, such as S, Se, and Te, which is covalently bonded to network formers, such as As, Ge, Ga, or P. These materials are widely used in electronics and photonics, as a large variety of possible compositions can be developed with unique optical properties. The bandgap of ChG is red-shifted to the visible or near-IR region of the spectrum due to its weak interatomic bonds as compared to oxides, which make it attractive for use in IR-transmitting optical fibers and optical sensors [1–3]. AsxSe1−x glass has been studied extensively as binary covalent glass due to its outstanding transparent property in the far-IR range [4]. For glassy materials, glass transition onset temperature, Tg , is an important thermal parameter that needs to be considered during manufacturing and practical applications. For instance, low Tg enables the precision glass molding to be viable for making low-cost optics in * Yun Zhang [email protected] Xiaojie Xu [email protected] 1
North Carolina State University, Raleigh, NC 27695, USA
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International Journal of Thermophysics
(2020) 41:149
thermal imaging [5]. Generally, the structure of ChG can be described as a continuous random network on the atomic scale. The As–Se network is locally twodimensional with weak van der Waals bonding obeying the 8-N rule, where N is the number of the outer shell electrons in a given atom [6]. For this structure type, one of important structural parameters is the average coordination number, ⟨r⟩ , which is defined as the atom-averaged covalent coordination of the constituents. Several studies have indicated that Tg is a function of ⟨r⟩ [7, 8]. Furthermore, other physical properties, including the bulk modulus, Poisson’s ratio, mean theoretical bonding energy, mean atomic bonding energy, are also indicators and characteristics of structural evolutions of the glass phase [6]. Coordination defects arise if atoms have fewer or more numbers of chemical bonds than expected from their valence, which are “froze
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