Exploring long-wave infrared transmitting materials with AxBy form: First-principles gene-like studies
| Autor: | Sheng-Yi Xie, Wei Quan Tian, Hong-Bo Sun, Nian-Ke Chen, Xian-Bin Li, Xian-Yin Wang, Jia-Ren Du, Hailing Tu |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Work (thermodynamics)
Speedup Materials science Hot Temperature Infrared Phonon Infrared Rays 02 engineering and technology Sulfides 01 natural sciences Vibration Article Fluorides 0103 physical sciences Cadmium Compounds Humans 010306 general physics Simulation Titanium Bulk modulus Multidisciplinary Window (computing) Space Flight 021001 nanoscience & nanotechnology Engineering physics Zinc Compounds Infrared window Molecular vibration Phonons Electronics 0210 nano-technology |
| Zdroj: | Scientific Reports |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/srep21912 |
| Popis: | Long-wave infrared (8–12 μm) transmitting materials play critical roles in space science and electronic science. However, the paradox between their mechanical strength and infrared transmitting performance seriously prohibits their applications in harsh external environment. From the experimental view, searching a good window material compatible with both properties is a vast trail-and-error engineering project, which is not readily achieved efficiently. In this work, we propose a very simple and efficient method to explore potential infrared window materials with suitable mechanical property by first-principles gene-like searching. Two hundred and fifty-three potential materials are evaluated to find their bulk modulus (for mechanical performance) and phonon vibrational frequency (for optical performance). Seven new potential candidates are selected, namely TiSe, TiS, MgS, CdF2, HgF2, CdO and SrO. Especially, the performances of TiS and CdF2 can be comparable to that of the most popular commercial ZnS at high temperature. Finally, we propose possible ranges of infrared transmission for halogen, chalcogen and nitrogen compounds respectively to guide further exploration. The present strategy to explore IR window materials can significantly speed up the new development progress. The same idea can be used for other material rapid searching towards special functions and applications. |
| Databáze: | OpenAIRE |
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