Calculation of theoretical strength of solids by linear muffin-tin orbitals (LMTO) method

Šandera, Pavel; Pokluda, Jaroslav; Wang, L.G.; Šob, Mojmı́r

doi:10.1016/s0921-5093(97)00170-6

Cited by 52 publications

(27 citation statements)

References 11 publications

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“…0 (C 44 fixed), respectively. Ab initio calculations by Rousseau et al (2011) show a related behavior for ! log in fcc Li under pressure, where phonons close to the K point in the Brillouin zone become unstable but elastic stability is retained.…”

Section: Generalized Debye Modelsmentioning

confidence: 93%

“…There are numerous papers dealing with the relative energies of simple structures for elements under zero or finite pressure when T ¼ 0 K, but without addressing lattice instabilities per se; see, e.g., Cazorla, Alfè, and Gillan (2008a) on 4d transition metals and Burakovsky et al (2010) for the complicated case of Ta. The exotic highpressure behavior of Li and Na also falls outside the scope of this review (Rousseau et al, 2011). Further, we will not cover works on the equation of state, e.g., as discussed by Karbasi, Saxena, and Hrubiak (2011) for several stable metallic elements.…”

Section: Appendix I: Pesudomorphic Epitaxymentioning

confidence: 99%

“…An alternative shape of the double well was suggested by Drummond and Ackland (2002). Sanati et al (2001) applied a Landau-type free energy expression. Ye et al (1987) and Nishitani, Kawabe, and Aoki (2001) found anharmonic stabilization of bcc Zr.…”

Section: B Double-well Potentialmentioning

confidence: 99%

“…There is a need also for more intuitive understanding. Rousseau et al (2011) showed how Li and Na, which are free-electron-like metals with high-symmetry lattices at ambient conditions, radically change their electronic structure under high pressure and take complex structures of low symmetry. Before the era of computers, alloy stability considerations were often based on the well-known rules of Hume-Rothery and Mott and Jones that referred to the Brillouin zone concept.…”

Section: B Elements With Unusual Stability Propertiesmentioning

confidence: 99%

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Lattice instabilities in metallic elements

et al. 2012

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Most metallic elements have a crystal structure that is either body-centered cubic (bcc), facecentered close packed, or hexagonal close packed. If the bcc lattice is the thermodynamically most stable structure, the close-packed structures usually are dynamically unstable, i.e., have elastic constants violating the Born stability conditions or, more generally, have phonons with imaginary frequencies. Conversely, the bcc lattice tends to be dynamically unstable if the equilibrium structure is close packed. This striking regularity essentially went unnoticed until ab initio total-energy calculations in the 1990s became accurate enough to model dynamical properties of solids in hypothetical lattice structures. After a review of stability criteria, thermodynamic functions in the vicinity of an instability, Bain paths, and how instabilities may arise or disappear when pressure, temperature, and/or chemical composition is varied are discussed. The role of dynamical instabilities in the ideal strength of solids and in metallurgical phase diagrams is then considered, and comments are made on amorphization, melting, and low-dimensional systems. The review concludes with extensive references to theoretical work on the stability properties of metallic elements.

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Section: Generalized Debye Modelsmentioning

confidence: 93%

Section: Appendix I: Pesudomorphic Epitaxymentioning

confidence: 99%

Section: B Double-well Potentialmentioning

confidence: 99%

Section: B Elements With Unusual Stability Propertiesmentioning

confidence: 99%

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Lattice instabilities in metallic elements

et al. 2012

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“…In order to determine the theoretical strength under hydrostatic tension, the electronic structure was calculated at T = 0 K. The internal pressure, p, was determined according to p = −dE tot /dV and the external stress σ = −p. The theoretical strength, σ th , can be estimated by the relationship 3,10) …”

Section: Methods Of Calculationmentioning

confidence: 99%

First Principles Estimation of Bulk Modulus and Theoretical Strength of Titanium Alloys

2002

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Titanium alloys are favorable implant materials for medical applications, due to their desirable mechanical properties and biochemical compatibility. However, current bio-titanium alloys were formulated principally by trial and error, which by no means represents the optimum. Here a theoretical investigation of the influence of alloying elements and interstitial elements on the bulk modulus and theoretical strength of α-titanium was presented. The bulk modulus and theoretical strength were estimated from the binding energy against the unit cell volume curves calculated by means of first principles discrete variational cluster method. The results of the calculation suggested that the 3d elements Cr, Mn, Fe, and Co, as well as all the interstitial elements considered in this study (H, B, C, N and O), are capable of enhancing the relative admissible strain of α-titanium.

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