Zobrazeno 1 - 10
of 46 633
pro vyhledávání: '"First principles"'
Autor:
Chen Tang, Lei Dong, Shihui Feng, Bowen Han, Mengying Liu, Zhaowei Liu, Yufei Tang, Kang Zhao
Publikováno v:
Journal of Materials Research and Technology, Vol 33, Iss , Pp 7645-7655 (2024)
MAB phases represent a class of ternary layered transition metal borides that are structurally analogous to the well-established MAX phase, and they exhibit promising potential in various applications, including mechanics, catalysis, wave-absorption,
Externí odkaz:
https://doaj.org/article/23f8bc1ede7d4389b2108ae92bb0b184
Publikováno v:
Journal of Materials Research and Technology, Vol 33, Iss , Pp 2718-2730 (2024)
A complex ω phase transition is often observed in titanium alloys; nevertheless, the underlying knowledge of ω-embrittlement are not yet fully understood and require deeper insight. In this study, the ωT and ωH phases, as well as their interfacia
Externí odkaz:
https://doaj.org/article/699677c9efb147a888a61581b48a2416
Publikováno v:
Journal of Materials Research and Technology, Vol 33, Iss , Pp 193-203 (2024)
Amorphous alloys exhibit numerous interesting and abundant magnetic properties due to their disordered structural traits and have been extensively studied by researchers. In this work, the effects of a small amount of transition metals doping on the
Externí odkaz:
https://doaj.org/article/74472f09ec8747c0a7db5cfec8d22dfb
Autor:
Hexige Wuliji, Kunpeng Zhao, Huirong Jing, Runxin Ouyang, Yu Yang, Tian-Ran Wei, Hong Zhu, Xun Shi
Publikováno v:
Journal of Materiomics, Vol 10, Iss 6, Pp 1270-1278 (2024)
As a new type of inorganic ductile semiconductor, silver sulfide (α-Ag2S) has garnered a plethora of interests in recent years due to its promising applications in flexible electronics. However, the lack of detailed defect calculations and chemical
Externí odkaz:
https://doaj.org/article/be34bd2ae54943f3b68696291e541830
Publikováno v:
Quantum Frontiers, Vol 3, Iss 1, Pp 1-21 (2024)
Abstract With significant advances in classifying and cataloguing topological matter, the focus of topological physics has shifted towards quantum control, particularly the creation and manipulation of topological phases of matter. Floquet engineerin
Externí odkaz:
https://doaj.org/article/e8ddb8056576477e9270b4ed8ca61d85
Autor:
Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Weekit Sirisaksoontorn, Sirichok Jungthawan, Thanayut Kaewmaraya, Adisak Boonchun
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-9 (2024)
Abstract The hydrogen storage potential of the bare MXenes Y2C and terminated Y2CT2, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic
Externí odkaz:
https://doaj.org/article/18614dd2ed5240498f4a33e5b7e93edd
Publikováno v:
Yuanzineng kexue jishu, Vol 58, Iss 10, Pp 2189-2197 (2024)
The development of thorium-based nuclear fuel is of significance for the long-term sustainable development of nuclear power. Among these, Th1−xPuxO2 stands as a highly promising nuclear fuel with proven applications in various reactor types. This s
Externí odkaz:
https://doaj.org/article/b28fd561408c4ddb8dc1e2c64e29258b
Publikováno v:
He huaxue yu fangshe huaxue, Vol 46, Iss 5, Pp 450-461 (2024)
Uranium-zirconium alloy is an important nuclear fuel in Integral Fast Reactor, which is of great significance to study its basic physical properties at high temperature by using advanced calculation methods. This work used deep potential molecular dy
Externí odkaz:
https://doaj.org/article/a29bcbf5b6c640ae8b2de91a7f99fb97
Publikováno v:
Journal of Advanced Ceramics, Vol 13, Iss 9, Pp 1442-1452 (2024)
Terbium aluminum garnet (Tb3Al5O12; TAG) ceramics are among the most promising magneto–optical materials owing to their outstanding comprehensive performance. Many works have focused on improving the optical quality of TAG ceramics. A key point for
Externí odkaz:
https://doaj.org/article/21c1bdfc154c430b9bfb1b2dd3e1c177
Publikováno v:
Cailiao gongcheng, Vol 52, Iss 9, Pp 180-189 (2024)
The impact of Gd doping on Ni-Mn-In alloys was investigated using a combination of experimental studies and first-principles calculations. The results of first-principles calculations reveal that Gd doping tends to occupy the sublattices of Ni and In
Externí odkaz:
https://doaj.org/article/db714e11065f402bb75190fef5466d8b