Search Results - "Tasnádi, F"

Ab initio calculations and experimental study of piezoelectric Y In1−N thin films deposited using reactive magnetron sputter epitaxy by Tholander, C., Birch, J., Tasnádi, F., Hultman, L., Palisaitis, J., Persson, P.O.Å., Jensen, J., Sandström, P., Alling, B., Žukauskaitė, A.

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Lattice parameters, deviations from Vegard’s rule, and E2 phonons in InAlN by Darakchieva, V., Xie, M.-Y., Tasnádi, F., Abrikosov, I. A., Hultman, L., Monemar, B., Kamimura, J., Kishino, K.

“…The lattice parameters of InxAl1−xN in the whole compositional range are studied using first-principle calculations. Deviations from Vegard’s rule are obtained…”
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Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains by Bykov, M., Bykova, E., Aprilis, G., Glazyrin, K., Koemets, E., Chuvashova, I., Kupenko, I., McCammon, C., Mezouar, M., Prakapenka, V., Liermann, H.-P., Tasnádi, F., Ponomareva, A. V., Abrikosov, I. A., Dubrovinskaia, N., Dubrovinsky, L.

“…Poly-nitrogen compounds have been considered as potential high energy density materials for a long time due to the large number of energetic N–N or N=N bonds…”
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Active learning with moment tensor potentials to predict material properties: Ti0.5Al0.5N at elevated temperature by Bock, F., Tasnádi, F., Abrikosov, I. A.

“…Transition metal nitride alloys possess exceptional properties, making them suitable for cutting applications due to their inherent hardness or as protective…”
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Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides by Sangiovanni, D.G., Tasnádi, F., Harrington, T., Odén, M., Vecchio, K.S., Abrikosov, I.A.

“…Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or…”
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Large piezoelectric response of quarternary wurtzite nitride alloys and its physical origin from first principles by Tholander, C., Tasnádi, F., Abrikosov, I. A., Hultman, L., Birch, J., Alling, B.

“…The potential of quarternary wurtzite TMx/2Mx/2Al1-xN (TM=Ti, Zr, Hf; M=Mg, Ca, Zn) alloys for piezoelectric applications is investigated using…”
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Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations by Salamania, J., Sangiovanni, D.G., Kraych, A., Calamba Kwick, K.M., Schramm, I.C., Johnson, L.J.S., Boyd, R., Bakhit, B., Hsu, T.W., Mrovec, M., Rogström, L., Tasnádi, F., Abrikosov, I.A., Odén, M.

“…[Display omitted] •High-resolution scanning transmission electron microscopy was used to image dislocation core structures in TiN.•Classical interatomic…”
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Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods by Levämäki, H., Tasnádi, F., Sangiovanni, D. G., Johnson, L. J. S., Armiento, R., Abrikosov, I. A.

“…Accelerated design of hard-coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and…”
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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…”
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Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grain-scale interactions by Holec, D., Tasnádi, F., Wagner, P., Friák, M., Neugebauer, J., Mayrhofer, P. H., Keckes, J.

“…Despite the fast development of computational material modeling, the theoretical description of macroscopic elastic properties of textured poly crystalline…”
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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…”
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Systematic theoretical search for alloys with increased thermal stability for advanced hard coatings applications by Lind, H, Tasnádi, F, Abrikosov, I A

“…State-of-the-art alloys for hard coating applications, such as TiAlN, are known to suffer from decreased hardness during heat treatment in excess of 900 °C due…”
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Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition by Glazyrin, K, Pourovskii, L V, Dubrovinsky, L, Narygina, O, McCammon, C, Hewener, B, Schünemann, V, Wolny, J, Muffler, K, Chumakov, A I, Crichton, W, Hanfland, M, Prakapenka, V B, Tasnádi, F, Ekholm, M, Aichhorn, M, Vildosola, V, Ruban, A V, Katsnelson, M I, Abrikosov, I A

“…We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the…”
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High-resolution STEM investigation of the role of dislocations during decomposition of Ti1-xAlxNy by Salamania, J., Kwick, K.M. Calamba, Sangiovanni, D.G., Tasnádi, F., Abrikosov, I.A., Rogström, L., Johnson, L.J.S., Odén, M.

“…The defect structures forming during high-temperature decomposition of Ti1-xAlxNy films were investigated through high-resolution scanning transmission…”
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Local self-interaction-free approximate exchange-correlation potentials in the variational density functional theory for individual excited states by TASNADI, F, NAGY, A

“…Local self-interaction-free approximate exchange-correlation potentials are derived and applied in the Levy–Nagy variational density functional theory for…”
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N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces by Sangiovanni, D.G., Tasnádi, F., Hultman, L., Petrov, I., Greene, J.E., Chirita, V.

“…We use molecular dynamics (MD) based on the modified embedded atom method (MEAM) to determine diffusion coefficients and migration pathways for Ti and N…”
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Density functional investigation of rhombohedral stacks of graphene: Topological surface states, nonlinear dielectric response, and bulk limit by Xiao, Ruijuan, Tasnádi, F., Koepernik, K., Venderbos, J. W. F., Richter, M., Taut, M.

“…A comprehensive density-functional theory (DFT)-based investigation of rhombohedral (ABC)-type graphene stacks with finite and infinite layer numbers and zero…”
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Achieving low elastic moduli of bcc Ti–V alloys in vicinity of mechanical instability by Skripnyak, N. V., Tasnádi, F., Simak, S. I., Ponomareva, A. V., Löfstrand, J., Berastegui, P., Jansson, U., Abrikosov, I. A.

“…Body centered cubic (bcc) Ti-based alloys are of interest for multiple technological applications ranging from aerospace technology to biomedicine. However,…”
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Exploring the high entropy alloy concept in (AlTiVNbCr)N by Yalamanchili, K., Wang, F., Schramm, I.C., Andersson, J.M., Johansson Jöesaar, M.P., Tasnádi, F., Mücklich, F., Ghafoor, N., Odén, M.

“…We have explored the high entropy alloy (HEA) concept in the AlTiVNbCr-nitride material system. (AlTiVNbCr)N coatings synthesized by reactive cathodic arc…”
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Ab initio calculations and experimental study of piezoelectric YxIn1−xN thin films deposited using reactive magnetron sputter epitaxy by Tholander, C., Birch, J., Tasnádi, F., Hultman, L., Palisaitis, J., Persson, P.O.Å., Jensen, J., Sandström, P., Alling, B., Žukauskaitė, A.

“…By combining theoretical prediction and experimental verification we investigate the piezoelectric properties of yttrium indium nitride (YxIn1−xN). Ab initio…”
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