Abstract
Potassium dihydrogen phosphate (KDP) is a nonlinear optical material which has been widely used in optical modulators and frequency converters. In making optical KDP components, however, the mechanical stresses in a manufacturing process often bring about unexpected surface integrity problems such as phase changes and cracks. This paper explores some possible phase transformations in monocrystalline tetragonal KDP under uniaxial, biaxial and triaxial compressive/tensile stresses externally applied through the use of ab initio Density Functional Theory (DFT) calculations. It shows that the change in crystal symmetry/phase transitions is due to hydrogen dynamics. Under a uniaxial tensile stress of ∼4GPa along the 〈110〉 direction, the paraelectric phase II, which has a tetragonal structure belonging to the I42d (D2d12) space group, will undergo an irreversible transformation to an orthorhombic (C2v) structure.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
