Ab-initio elastic tensor of cubic Ti0.5_{0.5}Al0.5_{0.5}N alloy: the dependence of the elastic constants on the size and shape of the supercell model

In this study we discuss the performance of approximate SQS supercell models in describing the cubic elastic properties of B1 (rocksalt) Ti$_{0.5}$Al$_{0.5}$N alloy by using a symmetry based projection technique. We show on the example of Ti$_{0.5}$Al$_{0.5}$N alloy, that this projection technique can be used to align the differently shaped and sized SQS structures for a comparison in modeling elasticity. Moreover, we focus to accurately determine the cubic elastic constants and Zener's type elastic anisotropy of Ti$_{0.5}$Al$_{0.5}$N. Our best supercell model, that captures accurately both the randomness and cubic elastic symmetry, results in $C_{11}=447$ GPa, $C_{12}=158$ GPa and $C_{44}=203$ GPa with 3% of error and $A=1.40$ for Zener's elastic anisotropy with 6% of error. In addition, we establish the general importance of selecting proper approximate SQS supercells with symmetry arguments to reliably model elasticity of alloys. In general, we suggest the calculation of nine elastic tensor elements - $C_{11}$, $C_{22}$, $C_{33}$, $C_{12}$, $C_{13}$, $C_{23}$, $C_{44}$, $C_{55}$ and $C_{66}$, to evaluate and analyze the performance of SQS supercells in predicting elasticity of cubic alloys via projecting out the closest cubic approximate of the elastic tensor. The here described methodology is general enough to be applied in discussing elasticity of substitutional alloys with any symmetry and at arbitrary composition.Comment: Submitted to Physical Review

Elinvar effect in β−\beta-Ti simulated by on-the-fly trained moment tensor potential

A combination of quantum mechanics calculations with machine learning (ML) techniques can lead to a paradigm shift in our ability to predict materials properties from first principles. Here we show that on-the-fly training of an interatomic potential described through moment tensors provides the same accuracy as state-of-the-art {\it ab inito} molecular dynamics in predicting high-temperature elastic properties of materials with two orders of magnitude less computational effort. Using the technique, we investigate high-temperature bcc phase of titanium and predict very weak, Elinvar, temperature dependence of its elastic moduli, similar to the behavior of the so-called GUM Ti-based alloys [T. Sato {\ it et al.}, Science {\bf 300}, 464 (2003)]. Given the fact that GUM alloys have complex chemical compositions and operate at room temperature, Elinvar properties of elemental bcc-Ti observed in the wide temperature interval 1100--1700 K is unique.Comment: 15 pages, 4 figure

Origin of the anomalous piezoelectric response in wurtzite Scx_xAl1−x_{1-x}N alloys

The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc$_x$Al$_{1-x}$N alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the internal atomic coordinates to strain and pronounced softening of C$_{33}$ elastic constant. The underlying mechanism is the flattening of the energy landscape due to a competition between the parent wurtzite and the so far experimentally unknown hexagonal phases of the alloy. Our observation provides a route for the design of materials with high piezoelectric response.Comment: 10 pages, 4 figures, accepted for publication in Phys. Rev. Let

Significant elastic anisotropy in Ti1−x_{1-x}Alx_xN alloys

Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the Al-content weakens the average bond strength in the local octahedral arrangements resulting in a more compliant material. On the other hand, it enhances the directional (covalent) nature of the nearest neighbor bonds that results in greater elastic anisotropy and higher sound velocities. The strong dependence of the elastic properties on the Al-content offers new insight into the detailed understanding of the spinodal decomposition and age hardening in Ti$_{1-x}$Al$_x$N alloys.Comment: 3 figures, 3 page

Does timing of decisions in a mixed duopoly matter?

We determine the endogenous order of moves in a mixed pricesetting duopoly. In contrast to the existing literature on mixed oligopolies we establish the payo equivalence of the games with an exogenously given order of moves if the most plausible equilibrium is realized in the market. Hence, in this case it does not matter whether one becomes a leader or a follower. We also establish that replacing a private firm by a public firm in the standard Bertrand-Edgeworth game with capacity constraints increases social welfare and that a pure-strategy equilibrium always exists

Tunable Lyapunov exponent in inverse magnetic billiards

The stability properties of the classical trajectories of charged particles are investigated in a two dimensional stadium-shaped inverse magnetic domain, where the magnetic field is zero inside the stadium domain and constant outside. In the case of infinite magnetic field the dynamics of the system is the same as in the Bunimovich billiard, i.e., ergodic and mixing. However, for weaker magnetic fields the phase space becomes mixed and the chaotic part gradually shrinks. The numerical measurements of the Lyapunov exponent (performed with a novel method) and the integrable/chaotic phase space volume ratio show that both quantities can be smoothly tuned by varying the external magnetic field. A possible experimental realization of the arrangement is also discussed.Comment: 4 pages, 6 figure

THE WAIT-AND-SEE OPTION IN ASCENDING PRICE AUCTIONS

Cake-cutting protocols aim at dividing a ``cake'' (i.e., a divisible resource) and assigning the resulting portions to several players in a way that each of the players feels to have received a ``fair'' amount of the cake. An important notion of fairness is envy-freeness: No player wishes to switch the portion of the cake received with another player's portion. Despite intense efforts in the past, it is still an open question whether there is a \emph{finite bounded} envy-free cake-cutting protocol for an arbitrary number of players, and even for four players. We introduce the notion of degree of guaranteed envy-freeness (DGEF) as a measure of how good a cake-cutting protocol can approximate the ideal of envy-freeness while keeping the protocol finite bounded (trading being disregarded). We propose a new finite bounded proportional protocol for any number n \geq 3 of players, and show that this protocol has a DGEF of 1 + \lceil (n^2)/2 \rceil. This is the currently best DGEF among known finite bounded cake-cutting protocols for an arbitrary number of players. We will make the case that improving the DGEF even further is a tough challenge, and determine, for comparison, the DGEF of selected known finite bounded cake-cutting protocols.Comment: 37 pages, 4 figure

Temperature-dependent elastic properties of Ti_(1−x)Al_xN alloys

Ti_(1−x)Al_xN is a technologically important alloy that undergoes a process of high temperature age-hardening that is strongly influenced by its elastic properties. We have performed first principles calculations of the elastic constants and anisotropy using the symmetry imposed force constant temperature dependent effective potential method, which include lattice vibrations and therefore the effects of temperature, including thermal expansion and intrinsic anharmonicity. These are compared with in situ high temperature x-ray diffraction measurements of the lattice parameter. We show that anharmonic effects are crucial to the recovery of finite temperature elasticity. The effects of thermal expansion and intrinsic anharmonicity on the elastic constants are of the same order, and cannot be considered separately. Furthermore, the effect of thermal expansion on elastic constants is such that the volume change induced by zero point motion has a significant effect. For TiAlN, the elastic constants soften non-uniformly with temperature: C_(11) decreases substantially when the temperature increases for all compositions, resulting in an increased anisotropy. These findings suggest that an increased Al content and annealing at higher temperatures will result in a harder alloy

High temperature decomposition and age hardening of single-phase wurtzite Ti1−x_{1-x}Alx_{x}N thin films grown by cathodic arc deposition

We investigated the high temperature decomposition behavior of wurtzite phase Ti$_{1-x}$Al$_{x}$N films using experimental methods and first-principles calculations. Single phase metastable wurtzite Ti$_{1-x}$Al$_{x}$N (x = 0.65, 0.75, 085 and 0.95) solid solution films were grown by cathodic arc deposition using low duty cycle pulsed substrate-bias voltage. First-principles calculated elastic constants of the wurtzite Ti$_{1-x}$Al$_{x}$N phase show a strong dependence on alloy composition. The predicted phase diagram shows a miscibility gap with an unstable region. High resolution scanning transmission electron microscopy and chemical mapping demonstrate decomposition of the films after high temperature annealing (950$^{\circ}$C), which resulted in nanoscale chemical compositional modulations containing Ti-rich and Al-rich regions with coherent or semi coherent interfaces. This spinodal decomposition of the wurtzite film causes age hardening of 1-2 GPa