Molecular simulation of the structure and elastic properties of ettringite and monosulfoaluminate
Sign Up to like & getrecommendations! Published in 2020 at "Cement and Concrete Research"
DOI: 10.1016/j.cemconres.2020.106126
Abstract: Abstract Ettringite (AFt) and monosulfoaluminate (AFm(MS)) are the two of the main hydration products of tricalcium aluminate. Ettringite formation is favored in the presence of gypsum, and monosulfoaluminate is the usual AFm phase in a… read more here.
Keywords: simulation structure; properties ettringite; ettringite monosulfoaluminate; elastic properties ... See more keywords
Abinitio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS2
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.035418
Abstract: Using density-functional theory calculations, the atomic and electronic structure of single-layer WS_2 attached to Zr and Co contacts are determined. Both metals form stable interfaces that are promising as contacts for injection of n-type carriers… read more here.
Keywords: transport properties; abinitio simulation; structure transport; transport ... See more keywords
Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740
Sign Up to like & getrecommendations! Published in 2023 at "Materials"
DOI: 10.3390/ma16020887
Abstract: The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864… read more here.
Keywords: simulation structure; based superalloys; structure; initio simulation ... See more keywords