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Items: 15

1.

Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study.

Miháliková I, Friák M, Jirásková Y, Holec D, Koutná N, Šob M.

Nanomaterials (Basel). 2018 Dec 16;8(12). pii: E1059. doi: 10.3390/nano8121059.

2.

Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies.

Friák M, Holec D, Šob M.

Nanomaterials (Basel). 2018 Dec 15;8(12). pii: E1057. doi: 10.3390/nano8121057.

3.

An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides.

Friák M, Kroupa P, Holec D, Šob M.

Nanomaterials (Basel). 2018 Dec 14;8(12). pii: E1049. doi: 10.3390/nano8121049.

4.

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni₃Si.

Friák M, Zelený M, Všianská M, Holec D, Šob M.

Materials (Basel). 2018 Nov 13;11(11). pii: E2263. doi: 10.3390/ma11112263.

5.

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study.

Šesták P, Friák M, Holec D, Všianská M, Šob M.

Nanomaterials (Basel). 2018 Oct 24;8(11). pii: E873. doi: 10.3390/nano8110873.

6.

Origin of the Low Magnetic Moment in Fe₂AlTi: An Ab Initio Study.

Friák M, Slávik A, Miháliková I, Holec D, Všianská M, Šob M, Palm M, Neugebauer J.

Materials (Basel). 2018 Sep 14;11(9). pii: E1732. doi: 10.3390/ma11091732.

7.

Surface energy of nanoparticles - influence of particle size and structure.

Vollath D, Fischer FD, Holec D.

Beilstein J Nanotechnol. 2018 Aug 23;9:2265-2276. doi: 10.3762/bjnano.9.211. eCollection 2018. Review.

8.

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe₂AlCo Polymorphs.

Friák M, Oweisová S, Pavlů J, Holec D, Šob M.

Materials (Basel). 2018 Aug 27;11(9). pii: E1543. doi: 10.3390/ma11091543.

9.

Ab initio inspired design of ternary boride thin films.

Moraes V, Riedl H, Fuger C, Polcik P, Bolvardi H, Holec D, Mayrhofer PH.

Sci Rep. 2018 Jun 18;8(1):9288. doi: 10.1038/s41598-018-27426-w.

10.

Au55, a stable glassy cluster: results of ab initio calculations.

Vollath D, Holec D, Fischer FD.

Beilstein J Nanotechnol. 2017 Oct 25;8:2221-2229. doi: 10.3762/bjnano.8.222. eCollection 2017.

11.

Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni3(Al,Si).

Friák M, Všianská M, Holec D, Zelený M, Šob M.

Sci Technol Adv Mater. 2017 May 2;18(1):273-282. doi: 10.1080/14686996.2017.1312519. eCollection 2017.

12.

Surface energies of AlN allotropes from first principles.

Holec D, Mayrhofer PH.

Scr Mater. 2012 Nov;67(9):760-762.

13.
14.

Phase stability and alloy-related trends in Ti-Al-N, Zr-Al-N and Hf-Al-N systems from first principles.

Holec D, Rachbauer R, Chen L, Wang L, Luef D, Mayrhofer PH.

Surf Coat Technol. 2011 Dec 25;206(7-5):1698-1704.

15.

Influence of Zr on structure, mechanical and thermal properties of Ti-Al-N.

Chen L, Holec D, Du Y, Mayrhofer PH.

Thin Solid Films. 2011 Jun 1;519(16):5503-5510.

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