The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH 2 PO 4 ) from first principle calculations
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ORIGINAL PAPER
The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations Dan Hong 1 & Wei Zeng 2 & Ning Yang 3 & Bin Tang 4 & Qi-Jun Liu 1 Received: 5 March 2020 / Accepted: 17 September 2020 / Published online: 24 September 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract First principle calculations were used to study micro-wear mechanism of diamond when diamond fly-cutting was performed on KDP (KH2PO4). Since the (001) surface of KDP is the relatively stable surface by analyzing the chemical bonds and surface energies, we choose the (001) surface of KDP to build the KDP/C interfaced models and KDP/C co-crystal model. According to the populations of interaction models, we can find that the preferential reaction between C and O/P atoms lead to the wear of tool. Keywords First principle calculations . Stress . Populations . Wear mechanism . KDP
Introduction Potassium dihydrogen phosphate (KDP) shows the potential for nonlinear optical applications due to its excellently photoelectric and piezoelectric properties, which is extensively used as frequency converters and Pockels photoelectric switches in high-density laser systems, piezo-electric transducers in sophisticated applications and electro-optic modulations [1–4]. However, KDP is highly sensitive to the ambient conditions and external stresses including contact stresses, invasion of moisture and variation of temperature, so KDP is thought as a difficult-to-handle material.
* Dan Hong [email protected] * Qi-Jun Liu [email protected] 1
Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031, People’s Republic of China
2
Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu 610075, People’s Republic of China
3
Institute of Machinery Manufacturing Technology, China Academy of Engineering Physics, Mianyang 621900, People’s Republic of China
4
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, People’s Republic of China
Moreover, it is also easy to fracture even though possessing the soft characteristic. Hence, the traditional techniques like polishing and lapping for obtaining optical surface finish are not suitable to fabricate satisfactory KDP components with the surface integrity [5]. It is because that the abrasive particles can be embedded into machined surface easily and the abrasion-induced plastic deformation can deeply reduce the optical performance of material like the degradation of the laser-induced damage threshold [6]. Nowadays, the single point diamond fly-cutting has been performed to build the optical surface, which can overcome these problems mentioned above [7]. Many experiments have been performed to get the optimum machining conditions, including the improvement of experimental environ
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