Search Results - "Ruban, Andrei"

Surface energetics of AlxTi1-xN alloys by Forslund, Axel, Ruban, Andrei

“…•The (100) surface is the most stable surface for the random AlxTi1-xN alloys.•Ti segregation to the surface is enhanced at high Al concentrations.•This helps…”
Get full text

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni by Zhang, Xi, Grabowski, Blazej, Koermann, Fritz, Ruban, Andrei V., Gong, Yilun, Reed, Roger C., Hickel, Tilmann, Neugebauer, Joerg

“…The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on highly converged density-functional-theory (DFT) calculations for the…”
Get full text

Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al by Xu, Xiang, Zhang, Xi, Ruban, Andrei, Schmauder, Siegfried, Grabowski, Blazej

“…Antiphase boundaries (APBs) are crucial to understand the anomalous temperature dependence of the yield stress of Ni3Al. However, the required, accurate…”
Get full text

CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system by Hao, Liangyan, Ruban, Andrei, Xiong, Wei

“…The third-generation thermodynamic database that adopts the physics-based models over a wide temperature range is being developed in an attempt to increase the…”
Get full text

Deformation Microstructure and Deformation-Induced Martensite in Austenitic Fe-Cr-Ni Alloys Depending on Stacking Fault Energy by Tian, Ye, Gorbatov, Oleg I., Borgenstam, Annika, Ruban, Andrei V., Hedström, Peter

“…The deformation microstructure of austenitic Fe-18Cr-(10-12)Ni (wt pct) alloys with low stacking fault energies, estimated by first-principles calculations,…”
Get full text

Adsorption and Dissociation of O2 on Pt−Co and Pt−Fe Alloys by Xu, Ye, Ruban, Andrei V, Mavrikakis, Manos

“…Self-consistent periodic density functional theory calculations (GGA-PW91) have been performed to study the adsorption of O and O2 and the dissociation of O2…”
Get full text

Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten by Scheiber, Daniel, Pippan, Reinhard, Puschnig, Peter, Ruban, Andrei, Romaner, Lorenz

“…The influence of all transition element dopants on grain boundary (GB) cohesion in both W and Mo is investigated by means of high throughput density functional…”
Get full text

Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands by Garmroudi, Fabian, Parzer, Michael, Riss, Alexander, Ruban, Andrei V., Khmelevskyi, Sergii, Reticcioli, Michele, Knopf, Matthias, Michor, Herwig, Pustogow, Andrej, Mori, Takao, Bauer, Ernst

“…Discovered more than 200 years ago in 1821, thermoelectricity is nowadays of global interest as it enables direct interconversion of thermal and electrical…”
Get full text

On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys by Abdoshahi, Neda, Dehghani, Mohammad, Ruban, Andrei V., Friak, Martin, Sob, Mojmir, Spitaler, Juergen, Holec, David

“…Diffusionless transformations allow access to metastable phases and enrich the materials design portfolio. They are well suited for atomistic modeling;…”
Get full text

Towards predictive simulations of spinodal decomposition in Fe-Cr alloys by Mukherjee, Deepjyoti, Forslund, Axel, Höglund, Lars, Ruban, Andrei, Larsson, Henrik, Odqvist, Joakim

“…Simulations of spinodal decomposition in an Fe-36 wt%Cr alloy at 773 K are performed by solving the non-linear Cahn–Hilliard equation, and the results are…”
Get full text

Structural stability and mechanical properties of TiAl plus Mo alloys: A comprehensive ab initio study by Abdoshahi, Neda, Dehghani, Mohammad, Hatzenbichler, Lukas, Spoerk-Erdely, Petra, Ruban, Andrei V., Musi, Michael, Mayer, Svea, Spitaler, Juergen, Holec, David

“…Titanium aluminides are technologically important intermetallic alloys with also many curious properties interesting from a basic research point of view. When…”
Get full text

Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study by Žguns, Pjotrs A., Ruban, Andrei V., Skorodumova, Natalia V.

“…We study the behaviour of the lattice parameter and elastic moduli of Ce1-xGdxO2-x/2 for the random (fluorite-like) and C-type ordered oxygen-vacancy…”
Get full text

Single-site mean-field approach to thermal defects in binary ordered alloys by Ruban, Andrei V.

“…A single-site mean-field approach for the concentration of thermal defects in a binary intermetallic A B compound is proposed, which is a modification of…”
Get full text

Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles by Reyes-Huamantinco, Andrei, Puschnig, Peter, Ambrosch-Draxl, Claudia, Peil, Oleg E., Ruban, Andrei V.

“…Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the prototypical high-Mn steel Fe-22.5 at% Mn between 300…”
Get full text

Multi-length scale modeling of martensitic transformations in stainless steels by Yeddu, Hemantha Kumar, Razumovskiy, Vsevolod I., Borgenstam, Annika, Korzhavyi, Pavel A., Ruban, Andrei V., Ågren, John

“…In the present work a multi-length scale model is developed to study both the athermal and stress-assisted martensitic transformations in a single crystal of…”
Get full text

Ab initio framework for deciphering trade-off relationships in multi-component alloys by Moitzi, Franco, Romaner, Lorenz, Ruban, Andrei V., Hodapp, Max, Peil, Oleg E.

“…While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use in…”
Get full text

Vacancy-cluster mechanism of metal-atom diffusion in substoichiometric carbides by Razumovskiy, Vsevolod I., Ruban, Andrei V., Odqvist, Joakim, Korzhavyi, Pavel A.

“…We find, using ab initio atomistic simulations of vacancy-mediated diffusion processes in TiC and ZrC, that a multivacancy self-diffusion mechanism is…”
Get full text

Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys by Nilekar, Anand Udaykumar, Ruban, Andrei V., Mavrikakis, Manos

“…We present a database of 24×24 segregation energies of single transition metal impurities in low-index surfaces of transition metal hosts, calculated using the…”
Get full text

Effect of solution treatment on spinodal decomposition during aging of an Fe-46.5 at.% Cr alloy by Zhou, Jing, Odqvist, Joakim, Ruban, Andrei, Thuvander, Mattias, Xiong, Wei, Ågren, John, Olson, Gregory B., Hedström, Peter

“…Spinodal decomposition is a key phase transition in advanced materials and a significant effort is paid to the quantitative modeling of the phenomenon. The…”
Get full text

Effects of gas flow on detailed microstructure inhomogeneities in LPCVD TiAlN nanolamella coatings by Qiu, Ren, Forslund, Axel, Bäcke, Olof, Iyer, Anand.H.S., Sattari, Mohammad, Janssen, Wiebke, Manns, Thorsten, Kümmel, Johannes, Ruban, Andrei, Stiens, Dirk, Andrén, Hans-Olof, Halvarsson, Mats

“…Depositing homogeneous TiAlN coatings with a high Al content on cutting tool inserts is a challenging task. In this work, high-Al cubic Ti1-xAlxN coatings…”
Get full text