FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2315673868> ?p ?o ?g. }

• W2315673868 abstract "It is known that while group VII 4$d$ Tc and 5$d$ Re have hexagonally close-packed (hcp) ground states, 3$d$ Mn adopts a complex $ensuremath{chi}$-phase ground state, exhibiting complex noncollinear magnetic ordering. Density functional theory (DFT) calculations have shown that without magnetism, the $ensuremath{chi}$ phase is still the ground state of Mn implying that magnetism and the resultant atomic-size difference between large- and small-moment atoms are not the critical factors, as is commonly believed, in driving the anomalous stability of the $ensuremath{chi}$ phase over hcp. Using a canonical tight-binding (TB) model, it is found that for a more than half-filled $d$ band, while harder potentials stabilize close-packed hcp, a softer potential stabilizes the more open $ensuremath{chi}$ phase. By analogy with the structural trend from open to close-packed phases down the group IV elements, the anomalous stability of the $ensuremath{chi}$ phase in Mn is shown to be due to 3$d$ valent Mn lacking $d$ states in the core which leads to an effectively softer atomic repulsion between the atoms than in 4$d$ Tc and 5$d$ Re. Subsequently, an analytic bond-order potential (BOP) is developed to investigate the structural and magnetic properties of elemental Mn at 0 K. It is derived within BOP theory directly from a new short-ranged orthogonal $d$-valent TB model of Mn, the parameters of which are fitted to reproduce the DFT binding energy curves of the four experimentally observed phases of Mn, namely, $ensuremath{alpha}$, $ensuremath{beta}$, $ensuremath{gamma}$, $ensuremath{delta}$, and $ensuremath{epsilon}$-Mn. Not only does the BOP reproduce qualitatively the DFT binding energy curves of the five different structure types, it also predicts the complex collinear antiferromagnetic (AFM) ordering in $ensuremath{alpha}$-Mn, the ferrimagnetic ordering in $ensuremath{beta}$-Mn, and the AFM ordering in $ensuremath{gamma}$-, $ensuremath{delta}$-, and $ensuremath{epsilon}$-Mn that are found by DFT. A BOP expansion including 14 moments is sufficiently converged to reproduce most of the properties of the TB model with the exception of the elastic shear constants, which require further moments. The current TB model, however, predicts values of the shear moduli and the vacancy formation energies that are approximately a factor of 2 too small, so that a future more realistic model for MD simulations will require these properties to be included from the outset in the fitting database." @default.
• W2315673868 created "2016-06-24" @default.
• W2315673868 creator A5022871779 @default.
• W2315673868 creator A5051383070 @default.
• W2315673868 creator A5058472314 @default.
• W2315673868 date "2014-04-04" @default.
• W2315673868 modified "2023-09-26" @default.
• W2315673868 title "Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin" @default.
• W2315673868 cites W1520120563 @default.
• W2315673868 cites W1590932878 @default.
• W2315673868 cites W1598577682 @default.
• W2315673868 cites W1969221294 @default.
• W2315673868 cites W1970127494 @default.
• W2315673868 cites W1971957208 @default.
• W2315673868 cites W1973661940 @default.
• W2315673868 cites W1975157420 @default.
• W2315673868 cites W1977328491 @default.
• W2315673868 cites W1981368803 @default.
• W2315673868 cites W1982042772 @default.
• W2315673868 cites W1988891406 @default.
• W2315673868 cites W1991523339 @default.
• W2315673868 cites W1991647581 @default.
• W2315673868 cites W1992425835 @default.
• W2315673868 cites W1993183759 @default.
• W2315673868 cites W1994532349 @default.
• W2315673868 cites W1994701296 @default.
• W2315673868 cites W1995055622 @default.
• W2315673868 cites W1996425351 @default.
• W2315673868 cites W1996599361 @default.
• W2315673868 cites W1997360137 @default.
• W2315673868 cites W2001238335 @default.
• W2315673868 cites W2001544266 @default.
• W2315673868 cites W2001545670 @default.
• W2315673868 cites W2002820245 @default.
• W2315673868 cites W2002872884 @default.
• W2315673868 cites W2003686528 @default.
• W2315673868 cites W2004952422 @default.
• W2315673868 cites W2006009797 @default.
• W2315673868 cites W2006811919 @default.
• W2315673868 cites W2007395042 @default.
• W2315673868 cites W2010413518 @default.
• W2315673868 cites W2010453029 @default.
• W2315673868 cites W2010771979 @default.
• W2315673868 cites W2011404269 @default.
• W2315673868 cites W2012467368 @default.
• W2315673868 cites W2013812098 @default.
• W2315673868 cites W2015313956 @default.
• W2315673868 cites W2016986183 @default.
• W2315673868 cites W2017386852 @default.
• W2315673868 cites W2020083546 @default.
• W2315673868 cites W2020463792 @default.
• W2315673868 cites W2021438705 @default.
• W2315673868 cites W2021662348 @default.
• W2315673868 cites W2021882823 @default.
• W2315673868 cites W2024211806 @default.
• W2315673868 cites W2027252710 @default.
• W2315673868 cites W2030130288 @default.
• W2315673868 cites W2030896253 @default.
• W2315673868 cites W2031022194 @default.
• W2315673868 cites W2032684427 @default.
• W2315673868 cites W2033068860 @default.
• W2315673868 cites W2033086537 @default.
• W2315673868 cites W2034357385 @default.
• W2315673868 cites W2036034530 @default.
• W2315673868 cites W2036113194 @default.
• W2315673868 cites W2040096310 @default.
• W2315673868 cites W2045171901 @default.
• W2315673868 cites W2046274096 @default.
• W2315673868 cites W2047660260 @default.
• W2315673868 cites W2049478551 @default.
• W2315673868 cites W2054732547 @default.
• W2315673868 cites W2056903578 @default.
• W2315673868 cites W2058859550 @default.
• W2315673868 cites W2066571785 @default.
• W2315673868 cites W2067992007 @default.
• W2315673868 cites W2070688246 @default.
• W2315673868 cites W2073798586 @default.
• W2315673868 cites W2075926292 @default.
• W2315673868 cites W2075966481 @default.
• W2315673868 cites W2078086480 @default.
• W2315673868 cites W2082245530 @default.
• W2315673868 cites W2083222334 @default.
• W2315673868 cites W2083428247 @default.
• W2315673868 cites W2083889367 @default.
• W2315673868 cites W2085796756 @default.
• W2315673868 cites W2085835813 @default.
• W2315673868 cites W2087230768 @default.
• W2315673868 cites W2088656235 @default.
• W2315673868 cites W2088925839 @default.
• W2315673868 cites W2090690650 @default.
• W2315673868 cites W2091623684 @default.
• W2315673868 cites W2092495424 @default.
• W2315673868 cites W2093157284 @default.
• W2315673868 cites W2107278155 @default.
• W2315673868 cites W2114243136 @default.
• W2315673868 cites W2120062331 @default.
• W2315673868 cites W2129267305 @default.
• W2315673868 cites W2142963350 @default.
• W2315673868 cites W2160684505 @default.
• W2315673868 cites W2165404305 @default.

• next