Nucleation of Micro Crack for Brittle Fracture in Magnetic Field

• Published in: Chinese physics letters Vol. 27; no. 10; pp. 172 - 174
• Main Author: 刘兆龙 胡海云 范天佑 邢修三
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.10.2010
• Subjects: 微裂纹形核; 稳态模型; 第一性原理计算; 类化合物; 脆性断裂; 自旋态转变; 计算结果
• ISSN: 0256-307X; 1741-3540
• DOI: 10.1088/0256-307X/27/10/106202

The nature of spin-state phase transition is investigated with [Fe（C4H4N2）{Pt（CN）4}] that is a novel 3D Hofmann—like compound. The bistability of this system is obtained by the first-principles calculation. It is demonstrated that thermal expansion is the intrinsic force involved in spin-state transition. Based on these results, we suggest a thermal exciting bistable model of spin-state transition with a temperature dependent crystal-field splitting （CFS）. Experimental evidence of spin-state phase transition coincides with our theoretical model. This model approaches something fundamental in the mechanism leading to the transition, and it is important in developing new and practical controllable quantum devices.