Thermal expansion of Pd-based metallic glasses by ab initio methods and high energy X-ray diffraction

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作者
Simon Evertz
Denis Music
Volker Schnabel
Jozef Bednarcik
Jochen M. Schneider
机构
[1] RWTH Aachen University,Materials Chemistry
[2] ETH Zürich,Laboratory for Nanometallurgy
[3] Deutsches Elektronen-Synchrotron DESY,undefined
[4] FS-PE Group,undefined
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Scientific Reports | / 7卷
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摘要
Metallic glasses are promising structural materials due to their unique properties. For structural applications and processing the coefficient of thermal expansion is an important design parameter. Here we demonstrate that predictions of the coefficient of thermal expansion for metallic glasses by density functional theory based ab initio calculations are efficient both with respect to time and resources. The coefficient of thermal expansion is predicted by an ab initio based method utilising the Debye-Grüneisen model for a Pd-based metallic glass, which exhibits a pronounced medium range order. The predictions are critically appraised by in situ synchrotron X-ray diffraction and excellent agreement is observed. Through this combined theoretical and experimental research strategy, we show the feasibility to predict the coefficient of thermal expansion from the ground state structure of a metallic glass until the onset of structural changes. Thereby, we provide a method to efficiently probe a potentially vast number of metallic glass alloying combinations regarding thermal expansion.
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