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Theoretical predictions of structure and related properties of intermetallics
TLDR
In this paper, the use of quantum mechanics to make structural predictions and provide insights at the atomic level is reviewed with respect to intermetallics, and the question is addressed of why some tetragonal D022 trialuminides (e.g. TiAl3) can be stabilised with the cubic L12 structure by alloying additions but others cannot, and why if the cubic phase is stabilised, it remains brittle.Citations
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Twinning-induced plasticity (TWIP) steels
TL;DR: In this paper, the authors present a review of recent developments in the field of deformation behavior of high manganese face-centered cubic γ-Fe alloys, referred to as twinning-induced plasticity, or TWIP, steels.
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Development and exploration of refractory high entropy alloys—A review
TL;DR: In this article, the authors reviewed open literature publications on refractory high entropy alloys (RHEAs) and refractor complex concentrated alloys(RCCAs) in the period from 2010 to the end of January 2018.
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Charting the complete elastic properties of inorganic crystalline compounds
Maarten de Jong,Wei Chen,Thomas Angsten,Anubhav Jain,Randy Notestine,Anthony Gamst,Marcel H. F. Sluiter,Chaitanya Krishna Ande,Sybrand van der Zwaag,Jose J. Plata,Cormac Toher,Stefano Curtarolo,Gerbrand Ceder,Kristin A. Persson,Mark Asta +14 more
TL;DR: In this article, the authors present the largest database of calculated elastic properties for inorganic compounds to date, which contains full elastic information for 1,181 compounds, and this number is growing steadily.
Charting the complete elastic properties of inorganic crystalline
Wei Chen,Thomas Angsten,Anubhav Jain,Randy Notestine,Anthony Gamst,Marcel H. F. Sluiter,Chaitanya Krishna Ande,Sybrand van der Zwaag,Jose J. Plata,Cormac Toher,Stefano Curtarolo,Gerbrand Ceder,Kristin A. Persson,Mark Asta +13 more
Abstract: The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.
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Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures
TL;DR: In this article, the structural and elastic properties of NiAl under high pressures using norm-conserving pseudopotentials within the generalized gradient approximation correction (GGA) in the frame of density functional theory were investigated.
References
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High-temperature ordered intermetallic alloys
TL;DR: In this article, the authors describe the behavior of grain boundaries in a two-dimensional model ordered alloy and the effects of elastic anisotropy on the anomalious yield behavior of cubic ordered alloys.
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New many-body potential for the bond order
TL;DR: An analytic many-body potential is derived for the bond order of {ital s}-valent systems which allows the influence of the local atomic environment on the bond strength to be determined directly.
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Electronic, elastic, and fracture properties of trialuminide alloys: Al3Sc and Al3Ti
TL;DR: In this article, the electronic mechanism behind the brittle fracture of trialuminide alloys was investigated using the full-potential linearized augmented plane-wave (FLAPW) total energy method within the local density functional approach.
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Dislocation line stability in Ni3AI
TL;DR: In this paper, the equilibrium shapes of dislocations in Ni3Al poly-crystals have been investigated by weak-beam electron microscopy and the results compared to the predictions derived from the theory of anisotropic elasticity.