"A high pressure structure search for low-energy Chalcogens".

“寻找低能硫属元素的高压结构”。

• 批准号: 2126316
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2126316
• 关键词: pressure; structure; search; low; energy

The Group VI Chalcogens have six valence electrons and form 2- ions. In this project, I will study S, Se, and Te structures under high-pressure conditions (approx. 50-500GPa); in the lower-half of this interval, these elements have been experimentally observed to be superconducting. I will use the "ab initio random structure searching" (AIRSS) method to determine the lowest energy structures of S, Se, and Te over this pressure range. I will also develop basic structure searching code for determining potential incommensurate phases of these elements, including S, Se, Te, and Po, by applying random modulations to an unmodulated average structure.The Group VI Chalcogens, S, Se, Te and the radioactive element polonium Po have many uses, including semiconductors (O will be considered elsewhere). Plants and animals require S to process nutrients. Large amounts of S are used to vulcanize rubber and produce sulfuric and phosphoric acids, explosives, pesticides, fertilizers, and concrete. Se is used in producing glass and in metallurgy. Te is used in manufacturing computer disks, light sensors, solar panels, lubricants and petroleum products.

第VI族硫族元素有六个价电子，形成2-离子。在这个项目中，我将研究S，Se和Te结构在高压条件下（约1000 ℃）。50- 500 GPa）;在这个区间的下半部分，这些元素已经被实验观察到超导。我将使用“从头算随机结构搜索”（AIRSS）方法来确定在此压力范围内的S，Se和Te的最低能量结构。我还将开发基本结构搜索代码，用于确定这些元素的潜在无公度相位，包括S，Se，Te和Po，通过将随机调制应用于未调制的平均结构。第VI族硫属元素，S，Se，Te和放射性元素Po有许多用途，包括半导体（O将在其他地方考虑）。植物和动物需要硫来处理营养物质。大量的硫用于硫化橡胶，生产硫酸和磷酸，炸药，杀虫剂，化肥和混凝土。硒用于生产玻璃和冶金。碲用于制造计算机磁盘、光传感器、太阳能电池板、润滑剂和石油产品。

项目成果

Zero-point energies prevent a trigonal to simple cubic transition in high-pressure sulfur

零点能量阻止高压硫中的三角到简单立方的转变

• DOI: 10.1088/2516-1075/abd487
• 发表时间: 2021
• 期刊: Electronic Structure
• 影响因子: 2.6
• 作者: Whaley-Baldwin J