Al P4-DFT
Surface Formation Energy Calculation
The necessary tools to perform the surface formation energy is shown in this page.
For further information one may see: http://www.chem.qmul.ac.uk/surfaces/scc/scat1_1.htm.
Note: The page is under a continuous developing stage.
In order to create a surface, one needs to extend the simulation box along that particular direction. Please be reminded that the (hkl) surface has the [hkl] direction. Hence, if you extend the simulation box along the [hkl] direction and then remove a few layers of atoms or extend the simulation box length to 10 angstroms along the [hkl] direction to make an (hkl) surface. In order to generate a (110) surface, one might need to develop an orthogonal simulation box along the directions of X: [110], Y: [-110], and Z: [002]; and then extend the simulation box three dimensionally. Since the extension along the direction of the concerned surface (110) direction is crucially important,the middle of the simulation cell of atoms should behave a bulk-like structure. Due to the periodic boundary condition along the transverse directions (Y and Z in this case)of the simulation box, atoms behave like a substrate.
KPOINTS
MK11x11x2 #header file 0 Monkhorst #Style of Kpoints 3 5 1 #Numbers 0 0 0
POSCAR file for (111) surface having 10 Angstrom vacuum containing 104 atoms
Al_FCC 1.00000000 7.3485 0.00000000 0.00000000 0.00000000 4.24264 0.00000000 0.00000000 0.00000000 30.7846000 104 CARTESIAN 0 2.1213203 0 1.8371173 3.1819805 0 1.8371173 1.0606602 0 0.61237244 3.1819805 1.7320508 0 0 0 0.61237244 1.0606602 1.7320508 3.6742346 0 0 3.6742346 2.1213203 0 2.4494897 2.1213203 1.7320508 2.4494897 0 1.7320508 5.5113519 3.1819805 0 5.5113519 1.0606602 0 4.286607 3.1819805 1.7320508 4.286607 1.0606602 1.7320508 7.3484692 2.1213203 0 7.3484692 0 0 6.1237244 0 1.7320508 6.1237244 2.1213203 1.7320508 3.0618622 3.1819805 3.4641016 1.2247449 0 3.4641016 3.0618622 1.0606602 3.4641016 1.2247449 2.1213203 3.4641016 0 2.1213203 5.19615 1.8371173 3.1819805 5.19615 1.8371173 1.0606602 5.19615 0 0 5.19615 3.6742346 0 5.19615 3.6742346 2.1213203 5.19615 4.8989795 2.1213203 3.4641016 6.7360968 3.1819805 3.4641016 6.7360968 1.0606602 3.4641016 4.8989795 0 3.4641016 5.5113519 3.1819805 5.19615 5.5113519 1.0606602 5.19615 7.3484692 2.1213203 5.19615 7.3484692 0 5.19615 0.61237244 3.1819805 6.9282008 0.61237244 1.0606602 6.9282008 2.4494897 2.1213203 6.9282008 3.0618622 3.1819805 8.6602516 2.4494897 0 6.9282008 1.2247449 0 8.6602516 3.0618622 1.0606602 8.6602516 1.2247449 2.1213203 8.6602516 4.286607 3.1819805 6.9282008 4.286607 1.0606602 6.9282008 6.1237244 0 6.9282008 6.1237244 2.1213203 6.9282008 4.8989795 2.1213203 8.6602516 6.7360968 3.1819805 8.6602516 6.7360968 1.0606602 8.6602516 4.8989795 0 8.6602516 0 2.1213203 10.3923 1.8371173 3.1819805 10.3923 1.8371173 1.0606602 10.3923 0.61237244 3.1819805 12.124351 0 0 10.3923 0.61237244 1.0606602 12.124351 3.6742346 0 10.3923 3.6742346 2.1213203 10.3923 2.4494897 2.1213203 12.124351 2.4494897 0 12.124351 5.5113519 3.1819805 10.3923 5.5113519 1.0606602 10.3923 4.286607 3.1819805 12.124351 4.286607 1.0606602 12.124351 7.3484692 2.1213203 10.3923 7.3484692 0 10.3923 6.1237244 0 12.124351 6.1237244 2.1213203 12.124351 3.0618622 3.1819805 13.856402 1.2247449 0 13.856402 3.0618622 1.0606602 13.856402 1.2247449 2.1213203 13.856402 0 2.1213203 15.58845 1.8371173 3.1819805 15.58845 1.8371173 1.0606602 15.58845 0 0 15.58845 3.6742346 0 15.58845 3.6742346 2.1213203 15.58845 4.8989795 2.1213203 13.856402 6.7360968 3.1819805 13.856402 6.7360968 1.0606602 13.856402 4.8989795 0 13.856402 5.5113519 3.1819805 15.58845 5.5113519 1.0606602 15.58845 7.3484692 2.1213203 15.58845 7.3484692 0 15.58845 0.61237244 3.1819805 17.320501 0.61237244 1.0606602 17.320501 2.4494897 2.1213203 17.320501 3.0618622 3.1819805 19.052552 2.4494897 0 17.320501 1.2247449 0 19.052552 3.0618622 1.0606602 19.052552 1.2247449 2.1213203 19.052552 4.286607 3.1819805 17.320501 4.286607 1.0606602 17.320501 6.1237244 0 17.320501 6.1237244 2.1213203 17.320501 4.8989795 2.1213203 19.052552 6.7360968 3.1819805 19.052552 6.7360968 1.0606602 19.052552 4.8989795 0 19.052552