Search Results - "Alling, B."

Recent progress in simulations of the paramagnetic state of magnetic materials by Abrikosov, I.A., Ponomareva, A.V., Steneteg, P., Barannikova, S.A., Alling, B.

“…•Existence of disordered local moments in the paramagnetic state is essential.•The magnetic disorder makes theoretical description of the systems…”
Get full text

Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation by Pakornchote, T., Ektarawong, A., Alling, B., Pinsook, U., Tancharakorn, S., Busayaporn, W., Bovornratanaraks, T.

“…The phase stabilities as well as some intrinsic properties of hydrogenated diamondized bilayer graphenes, 2-dimensional materials adopting the crystal…”
Get full text

Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds by Gharavi, M. A., Armiento, R., Alling, B., Eklund, P.

“…Scandium nitride has recently gained interest as a prospective compound for thermoelectric applications due to its high Seebeck coefficient. However, ScN also…”
Get full text

Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N by Gharavi, M. A., Armiento, R., Alling, B., Eklund, P.

“…Rock-salt scandium nitride has gained interest due to its thermoelectric properties including a relatively high Seebeck coefficient. This motivates research…”
Get full text

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials by Sangiovanni, D G, Alling, B, Steneteg, P, Hultman, L, Abrikosov, I A

“…We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy…”
Get full text

Role of N defects in paramagnetic CrN at finite temperatures from first principles by Mozafari, E., Alling, B., Steneteg, P., Abrikosov, Igor A.

“…Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid-state theory due to the interaction of magnetic…”
Get full text

Magnetic self-organized atomic laminate from first principles and thin film synthesis by Ingason, A S, Mockute, A, Dahlqvist, M, Magnus, F, Olafsson, S, Arnalds, U B, Alling, B, Abrikosov, I A, Hjörvarsson, B, Persson, P O Å, Rosen, J

“…The first experimental realization of a magnetic M(n+1)AX(n) (MAX) phase, (Cr(0.75)Mn(0.25))(2)GeC, is presented, synthesized as a heteroepitaxial single…”
Get full text

Dynamic and structural stability of cubic vanadium nitride by Mei, A. B., Hellman, O., Wireklint, N., Schlepütz, C. M., Sangiovanni, D. G., Alling, B., Rockett, A., Hultman, L., Petrov, I., Greene, J. E.

“…Structural phase transitions in epitaxial stoichiometric VN/MgO(011) thin films are investigated using temperature-dependent synchrotron x-ray diffraction…”
Get full text

Boron vacancy-driven thermodynamic stabilization and improved mechanical properties of AlB2-type tantalum diborides as revealed by first-principles calculations by Ektarawong, A, Johansson, E, Pakornchote, T, Bovornratanaraks, T, Alling, B

“…Thermodynamic stability as well as structural, electronic, and elastic properties of boron-deficient AlB2-type tantalum diborides, which is designated as…”
Get full text

Improving thermal stability of hard coating films via a concept of multicomponent alloying by Lind, H., Forsén, R., Alling, B., Ghafoor, N., Tasnádi, F., Johansson, M. P., Abrikosov, I. A., Odén, M.

“…We propose a design route for the next generation of nitride alloys via a concept of multicomponent alloying based on self-organization on the nanoscale via a…”
Get full text

Effect of Al substitution on Ti, Al, and N adatom dynamics on TiN(001), (OH), and (111) surfaces by THOLANDER, C, ALLING, B, TASNADI, F, GREENE, J. E, HULTMAN, L

“…Substituting Al for Ti in TiN(001), TiN (011), and N- and Ti-terminated TiN(111) surfaces has significant effects on adatom surface energetics which vary…”
Get full text

Age hardening in (Ti1−xAlx)B2+Δ thin films by Mockute, A., Palisaitis, J., Alling, B., Berastegui, P., Broitman, E., Näslund, L.-Å., Nedfors, N., Lu, J., Jensen, J., Hultman, L., Patscheider, J., Jansson, U., Persson, P.O.Å., Rosen, J.

“…Thin films of (Ti0.71Al0.29)B2+1.08 have been deposited by magnetron sputtering. Post-deposition annealing at 1000°C for 1h results in increased hardness and…”
Get full text

Tetragonal distortion in magnetron sputtered bcc-W films with supersaturated carbon by Mukhamedov, B.O., Fritze, S., Ottosson, M., Osinger, B., Lewin, E., Alling, B., Jansson, U., Abrikosov, I.A.

“…[Display omitted] •X-ray diffraction experiments show that W films supersaturated with C (2 and 4 at.%) exhibit a tetragonal distortion.•Level of tetragonal…”
Get full text

Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations by Thore, A., Dahlqvist, M., Alling, B., Rosén, J.

“…•We perform phase stability calculations at temperatures above 0K.•Temperature is modeled by including lattice vibrations and electronic excitations.•The…”
Get full text

Strong electron correlations stabilize paramagnetic cubic Cr1−xAlxN solid solutions by Alling, B., Hultberg, L., Hultman, L., Abrikosov, I. A.

“…The stability of rock salt structure cubic Cr1−xAlxN solid solutions at high Al content and high temperature has made it one of the most important materials…”
Get full text

Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study by AILING, B, KARIMI, A, ABRIKOSOV, I. A

“…We have used first-principles calculations to investigate the mixing enthalpies, lattice parameters and electronic density of states of the ternary nitride…”
Get full text

Competition between magnetic structures in the Fe rich fcc FeNi alloys by Abrikosov, I. A., Kissavos, A. E., Liot, F., Alling, B., Simak, S. I., Peil, O., Ruban, A. V.

“…We report on the results of a systematic ab initio study of the magnetic structure of Fe rich fcc FeNi binary alloys for Ni concentrations up to 50 at. %…”
Get full text

A theoretical investigation of mixing thermodynamics, age-hardening potential and electronic structure of ternary M11–xM2xB2 alloys with AlB2 type structure by Alling, B., Högberg, H., Armiento, R., Rosen, J., Hultman, L.

“…Transition metal diborides are ceramic materials with potential applications as hard protective thin films and electrical contact materials. We investigate the…”
Get full text

Incorporation effects of Si in TiCx thin films by Tengstrand, O., Nedfors, N., Alling, B., Jansson, U., Flink, A., Eklund, P., Hultman, L.

“…Ti-Si-C thin films with varying Si content between 0 to 10at.% were deposited by DC magnetron sputtering from elemental targets. The effects on microstructure…”
Get full text

Role of stoichiometric and nonstoichiometric defects on the magnetic properties of the half-metallic ferromagnet NiMnSb by Alling, B., Shallcross, S., Abrikosov, I. A.

“…The first material to be predicted from first-principles calculations as half-metallic was NiMnSb, and the research on this material has been intense due to…”
Get full text