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

第VI族硫族化合物有6个价电子，形成2-离子。在这个项目中，我将研究高压条件下的S、Se和Te结构。50-500 Gpa)；在这个区间的下半部分，实验观察到这些元素是超导的。我将使用“从头算随机结构搜索”(AIRSS)方法来确定S、Se和Te在这个压强范围内的最低能量结构。我还将开发基本结构搜索代码，通过对未调制的平均结构应用随机调制来确定这些元素的潜在无公度相，包括S、Se、Te和Po。第六族硫族、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)。动植物需要S来加工营养。大量的S被用来硫化橡胶，生产硫酸和磷酸、炸药、农药、化肥和混凝土。硒用于生产玻璃和冶金。TE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。

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.