Unusual Force Constants Guided Distortion-Triggered Loss of Long-Range Order in Phase Change Materials

• Main Authors: Jiong Wang, Dongyu Cui, Yi Kong, Luming Shen
• Format: Article
• Language: English
• Published: MDPI AG 2021-06-01
• Series: Materials
• Subjects: unusual force constant; phase change materials; GeTe; Sb₂Te₃
• Online Access: https://www.mdpi.com/1996-1944/14/13/3514

Unusual force constants originating from the local charge distribution in crystalline GeTe and Sb₂Te₃ are observed by using the first-principles calculations. The calculated stretching force constants of the second nearest-neighbor Sb-Te and Ge-Te bonds are 0.372 and −0.085 eV/Ų, respectively, which are much lower than 1.933 eV/Ų of the first nearest-neighbor bonds although their lengths are only 0.17 Å and 0.33 Å longer as compared to the corresponding first nearest-neighbor bonds. Moreover, the bending force constants of the first and second nearest-neighbor Ge-Ge and Sb-Sb bonds exhibit large negative values. Our first-principles molecular dynamic simulations also reveal the possible amorphization of Sb₂Te₃ through local distortions of the bonds with weak and strong force constants, while the crystalline structure remains by the X-ray diffraction simulation. By identifying the low or negative force constants, these weak atomic interactions are found to be responsible for triggering the collapse of the long-range order. This finding can be utilized to guide the design of functional components and devices based on phase change materials with lower energy consumption.