title: ÐÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ðµ ÑÐµÐ¿Ð»Ð¾Ð¿ÑÐ¾Ð²Ð¾Ð´Ð½Ð¾ÑÑÐ¸ Ð² ÑÐ²ÐµÑÐ´ÑÑ ÑÐ°ÑÑÐ²Ð¾ÑÐ°Ñ Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ CoSi Ñ Ð·Ð°Ð¼ÐµÑÐµÐ½Ð¸ÐµÐ¼ Ð½Ð° Ð±Ð¾Ð»ÐµÐµ ÑÑÐ¶ÑÐ»ÑÐµ ÑÐ»ÐµÐ¼ÐµÐ½ÑÑ (Rh, Sn) Ñ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð¸ÐµÐ¼ Ð¿ÐµÑÐ²Ð¾Ð¿ÑÐ¸Ð½ÑÐ¸Ð¿Ð½ÑÑ ÑÐ°ÑÑÑÑÐ¾Ð²
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: The subject of the graduate qualification work is study of thermal conductivity in solid solutions based on CoSi with substitution on heavier elements (Rh, Sn) with ab initio calculations
Creators: name: Ð¨Ð°ÑÐ½Ð°Ñ, ÐÐ°ÐºÑÐ¸Ð¼
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2023
Subjects: ab initio
quantum espresso
ÑÐµÑÐ¼Ð¾ÑÐ»ÐµÐºÑÑÐ¸ÐºÐ¸
ÑÐµÑÐ¼Ð¾ÑÐ»ÐµÐºÑÑÐ¸ÑÐµÑÑÐ²Ð¾
ÑÐ²ÐµÑÐ´ÑÐµ ÑÐ°ÑÑÐ²Ð¾ÑÑ
thermoelectrics
thermoelectricity
solid solutions

description: ÐÐ±ÑÐµÐºÑ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ â ÑÐ²ÐµÑÐ´ÑÐµ ÑÐ°ÑÑÐ²Ð¾ÑÑ Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ Ð¼Ð¾Ð½Ð¾ÑÐ¸Ð»Ð¸ÑÐ¸Ð´Ð° ÐºÐ¾Ð±Ð°Ð»ÑÑÐ°. Ð¦ÐµÐ»Ñ ÑÐ°Ð±Ð¾ÑÑ â Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ðµ ÑÐµÑÐµÑÐ¾ÑÐ½Ð¾Ð¹ ÑÐµÐ¿Ð»Ð¾Ð¿ÑÐ¾Ð²Ð¾Ð´Ð½Ð¾ÑÑÐ¸ Ð² ÑÐ²ÐµÑÐ´ÑÑ ÑÐ°ÑÑÐ²Ð¾ÑÐ°Ñ Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ CoSi Ñ Ð·Ð°Ð¼ÐµÑÐµÐ½Ð¸ÐµÐ¼ Ð½Ð° Ð±Ð¾Ð»ÐµÐµ ÑÑÐ¶ÐµÐ»ÑÐµ Ð°ÑÐ¾Ð¼Ñ Rh, Sn. Ð Ð½Ð°ÑÑÐ¾ÑÑÐµÐ¹ ÑÐ°Ð±Ð¾ÑÐµ Ð¸ÑÑÐ»ÐµÐ´ÑÐµÑÑÑ Ð¼Ð¾Ð½Ð¾ÑÐ¸Ð»Ð¸ÑÐ¸Ð´ ÐºÐ¾Ð±Ð°Ð»ÑÑÐ° â Ð¸ ÐµÐ³Ð¾ ÑÐ²ÐµÑÐ´ÑÐµ ÑÐ°ÑÑÐ²Ð¾ÑÑ. ÐÐ°Ð½Ð½ÑÐµ Ð¼Ð°ÑÐµÑÐ¸Ð°Ð»Ñ ÑÐ²Ð»ÑÑÑÑÑ Ð¿ÐµÑÑÐ¿ÐµÐºÑÐ¸Ð²Ð½ÑÐ¼Ð¸ ÑÐµÑÐ¼Ð¾ÑÐ»ÐµÐºÑÑÐ¸ÐºÐ°Ð¼Ð¸, ÑÐ°Ðº ÐºÐ°Ðº Ð¾Ð±Ð»Ð°Ð´Ð°ÑÑ Ð²ÑÑÐ¾ÐºÐ¸Ð¼ ÑÐµÑÐ¼Ð¾ÑÐ»ÐµÐºÑÑÐ¸ÑÐµÑÐºÐ¸Ð¼ ÑÐ°ÐºÑÐ¾ÑÐ¾Ð¼ Ð¼Ð¾ÑÐ½Ð¾ÑÑÐ¸ Ð¸ Ð¼ÐµÑÐ°Ð½Ð¸ÑÐµÑÐºÐ¾Ð¹ Ð¿ÑÐ¾ÑÐ½Ð¾ÑÑÑÑ. ÐÐ»Ñ Ð¿Ð¾Ð²ÑÑÐµÐ½Ð¸Ñ Ð¸Ñ ÑÐµÑÐ¼Ð¾ÑÐ»ÐµÐºÑÑÐ¸ÑÐµÑÐºÐ¾Ð¹ ÑÑÑÐµÐºÑÐ¸Ð²Ð½Ð¾ÑÑÐ¸ ÑÑÐµÐ±ÑÐµÑÑÑ ÑÐ½Ð¸Ð·Ð¸ÑÑ ÑÐµÐ¿Ð»Ð¾Ð¿ÑÐ¾Ð²Ð¾Ð´Ð½Ð¾ÑÑÑ ÑÐµÑÐµÑÐºÐ¸ Ð´Ð°Ð½Ð½ÑÑ Ð¼Ð°ÑÐµÑÐ¸Ð°Ð»Ð¾Ð², Ð¸ÑÐ¿Ð¾Ð»ÑÐ·ÑÑ Ð·Ð°ÑÐµÐºÐ¾Ð¼ÐµÐ½Ð´Ð¾Ð²Ð°Ð²ÑÐ¸Ð¹ ÑÐµÐ±Ñ Ð¼ÐµÑÐ¾Ð´ ÑÐ²ÐµÑÐ´ÑÑ ÑÐ°ÑÑÐ²Ð¾ÑÐ¾Ð². ÐÐ°Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð¿Ð¾ÑÐ²ÑÑÐµÐ½Ð° ÑÐµÐ¾ÑÐµÑÐ¸ÑÐµÑÐºÐ¾Ð¼Ñ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ ÑÐ°ÐºÐ¾Ð¹ Ð²Ð¾Ð·Ð¼Ð¾Ð¶Ð½Ð¾ÑÑÐ¸. Ð¡ Ð¿Ð¾Ð¼Ð¾ÑÑÑ ab initio ÑÐ°ÑÑÐµÑÐ¾Ð² Ð¿Ð¾ÐºÐ°Ð·Ð°Ð½Ð¾, ÑÑÐ¾ ÑÐµÐ¿Ð»Ð¾Ð¿ÑÐ¾Ð²Ð¾Ð´Ð½Ð¾ÑÑÑ ÑÐµÑÐµÑÐºÐ¸ Ð¿ÑÐ¸ ÐºÐ¾Ð¼Ð½Ð°ÑÐ½Ð¾Ð¹ ÑÐµÐ¼Ð¿ÐµÑÐ°ÑÑÑÐµ Ð² RhSi ÑÐ¾ÑÑÐ°Ð²Ð¸Ð»Ð° 4.9 ÐÑ/(Ð¼ Ð), Ð° Ð² RhSn 2.5 ÐÑ/(Ð¼ Ð), ÑÑÐ¾ Ð·Ð½Ð°ÑÐ¸ÑÐµÐ»ÑÐ½Ð¾ Ð½Ð¸Ð¶Ðµ ÑÐµÐ¼ Ð² ÑÐ¸ÑÑÐ¾Ð¼ CoSi (10.8 ÐÑ/(Ð¼ Ð)). Ð ÑÐ²ÐµÑÐ´ÑÑ ÑÐ°ÑÑÐ²Ð¾ÑÐ°Ñ CoSi-RhSi ÑÐµÐ¿Ð»Ð¾Ð¿ÑÐ¾Ð²Ð¾Ð´Ð½Ð¾ÑÑÑ Ð·Ð° ÑÑÐµÑ ÑÐ°ÑÑÐµÑÐ½Ð¸Ñ Ð½Ð° Ð°ÑÐ¾Ð¼Ð°Ñ Ð·Ð°Ð¼ÐµÑÐµÐ½Ð¸Ñ Ð¼Ð¾Ð¶ÐµÑ Ð±ÑÑÑ ÑÐ½Ð¸Ð¶ÐµÐ½Ð° Ð±Ð¾Ð»ÐµÐµ ÑÐµÐ¼ Ð² 3 ÑÐ°Ð·Ð° Ð¿Ð¾ ÑÑÐ°Ð²Ð½ÐµÐ½Ð¸Ñ Ñ ÑÐ¸ÑÑÑÐ¼ CoSi. Ð ÑÐ²ÑÑÐ´ÑÑ ÑÐ°ÑÑÐ²Ð¾ÑÐ°Ñ RhSi-RhSn â ÑÐµÐ¿Ð»Ð¾Ð¿ÑÐ¾Ð²Ð¾Ð´Ð½Ð¾ÑÑÑ ÑÐ°ÐºÐ¶Ðµ Ð¼Ð¾Ð¶ÐµÑ Ð±ÑÑÑ ÑÐ½Ð¸Ð¶ÐµÐ½Ð° Ð±Ð¾Ð»ÐµÐµ ÑÐµÐ¼ Ð² 3 ÑÐ°Ð·Ð° Ð¿Ð¾ ÑÑÐ°Ð²Ð½ÐµÐ½Ð¸Ñ Ñ ÑÐ¸ÑÑÑÐ¼ ÐºÑÐ¸ÑÑÐ°Ð»Ð»Ð¾Ð¼ RhSi. Ð Ð°ÑÑÐµÑÑ Ð¿ÑÐ¾Ð¸Ð·Ð²Ð¾Ð´Ð¸Ð»Ð¸ÑÑ Ñ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð¸ÐµÐ¼ Ð¿ÑÐ¸ÐºÐ»Ð°Ð´Ð½Ð¾Ð¹ Ð¿ÑÐ¾Ð³ÑÐ°Ð¼Ð¼Ñ Quantum Espresso.
description: The object of the study is solid solutions based on cobalt monosilicide. The aim of the work is to investigate the lattice thermal conductivity in solidÂ  solutions based on CoSi with substitution for heavier Rh and Sn atoms. The present study focuses on cobalt monosilicide and its solid solutions, that are promising thermoelectrics due to their high thermoelectric power factor and mechanical strength. To increase their thermoelectric efficiency, it is necessary to reduce the lattice thermal conductivity of these materials by using the proven method of solid solutions. This work is devoted to the theoretical investigation of this possibility. Ab initio calculations have shown that at room temperature, the lattice thermal conductivity in RhSi is 4.9 W/(m K), and in RhSn it is 2.5 W/(m K), which is significantly lower than in pure CoSi (10.8 W/(m K). In CoSi-RhSi solid solutions, the thermal conductivity can be reduced by more than 3 times compared to pure CoSi due to scattering on substitution atoms. In RhSi-RhSn solid solutions, the thermal conductivity can also be reduced by more than 3 times compared to pure RhSi crystal. The calculations were performed using the Quantum Espresso software package.