Please use this identifier to cite or link to this item: https://has.hcu.ac.th/jspui/handle/123456789/1967
Title: First-principles calculations on superconductivity and H-diffusion kinetics in Mg–B–H phases under pressures
Authors: Wiwittawin Sukmas
Prutthipong Tsuppayakorn-aek
Prayoonsak Pluengphon
Stewart J. Clark
Rajeev Ahuja
Thiti Bovornratanaraks
Wei Luo
วิวิธวินท์ สุขมาศ
พฤทธิพงษ์ ทรัพยากรเอก
ประยูรศักดิ์ เปลื้องผล
ธิติ บวรรัตนารักษ์
Chulalongkorn University. Faculty of Science
Chulalongkorn University. Faculty of Science
Huachiew Chalermprakiet University. Faculty of Science and Technology
Durham University. Centre for Materials Physics
Uppsala University. Department of Physics and Astronomy
Chiang Mai University. Faculty of Science
Uppsala University. Department of Physics and Astronomy
Keywords: ตัวนำไฟฟ้ายิ่งยวดอุณหภูมิสูง
High temperature superconductors
โลหะไฮไดรดฺ์
Metal hydrides
โครงสร้างอิเล็กตรอน
Electronic structure
Issue Date: 2023
Citation: International Journal of Hydrogen Energy 48, 10 (1 February 2023) : 4006-4025.
Abstract: Focusing towards ternary metal hydrides has recently been regarded as a new avenue for research in pressure-dependent high-temperature superconductors, thanks highly to a fairly large number of permutations of alloying metals, even metalloids, with hydrogen. Herein, new phases of Mg − B − H ternary hydrides are predicted from the first-principles evolutionary techniques, as a result of which the corresponding phonon and electronic calculations for the three candidate phases are performed successively to confirm their dynamic stability and the possibility to become conductors. The metallic MgBH9 undergoes a superconducting phase with a maximum Tc of 64 K at 110 GPa, with its spectral function predominantly active around optical modes. The significant increase in cumulative electron-phonon coupling constant is associated with a relatively low cutoff frequency according to the bandwidth function. As for the non-metallic candidate, hydrogen-vacancy diffusion kinetics of the MgB2H8 phase are determined by means of total energy calculations. Stable pathways at varying pressure are reported, suggesting that elevated pressure lowers the activation energy which is presumably due to an optimal level of average nearest H − H(B) inter-fragment distances.
Description: สามารถเข้าถึงบทความฉบับเต็มได้ที่ https://www.sciencedirect.com/science/article/abs/pii/S0360319922050455?via%3Dihub
URI: https://has.hcu.ac.th/jspui/handle/123456789/1967
Appears in Collections:Science and Technology - Artical Journals

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