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1. A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti2AlC MAX phase

   https://doi.org/10.1038/s41598-022-17365-y  

   Sauceda, Daniel; Singh, Prashant; Arroyave, Raymundo (December 2022, Scientific Reports)

   Abstract We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering in  Ti 2 AlC MAX (M=Ti, A=Al, X=C) with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti–Al–C, Ti–Ga–C, and Ti–Al–Ga–C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (Δ G form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti 2 (Al 1−x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of two-dimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides). 

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2. On the Cut-Query Complexity of Approximating Max-Cut

   https://doi.org/10.4230/LIPICS.ICALP.2024.115  

   Plevrakis, Orestis; Ragavan, Seyoon; Weinberg, S Matthew (January 2024, Schloss Dagstuhl – Leibniz-Zentrum für Informatik)

   Bringmann, Karl; Grohe, Martin; Puppis, Gabriele; Svensson, Ola (Ed.)

   We consider the problem of query-efficient global max-cut on a weighted undirected graph in the value oracle model examined by [Rubinstein et al., 2018]. Graph algorithms in this cut query model and other query models have recently been studied for various other problems such as min-cut, connectivity, bipartiteness, and triangle detection. Max-cut in the cut query model can also be viewed as a natural special case of submodular function maximization: on query S ⊆ V, the oracle returns the total weight of the cut between S and V\S. Our first main technical result is a lower bound stating that a deterministic algorithm achieving a c-approximation for any c > 1/2 requires Ω(n) queries. This uses an extension of the cut dimension to rule out approximation (prior work of [Graur et al., 2020] introducing the cut dimension only rules out exact solutions). Secondly, we provide a randomized algorithm with Õ(n) queries that finds a c-approximation for any c < 1. We achieve this using a query-efficient sparsifier for undirected weighted graphs (prior work of [Rubinstein et al., 2018] holds only for unweighted graphs). To complement these results, for most constants c ∈ (0,1], we nail down the query complexity of achieving a c-approximation, for both deterministic and randomized algorithms (up to logarithmic factors). Analogously to general submodular function maximization in the same model, we observe a phase transition at c = 1/2: we design a deterministic algorithm for global c-approximate max-cut in O(log n) queries for any c < 1/2, and show that any randomized algorithm requires Ω(n/log n) queries to find a c-approximate max-cut for any c > 1/2. Additionally, we show that any deterministic algorithm requires Ω(n²) queries to find an exact max-cut (enough to learn the entire graph). 

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3. Conditions for obtaining positronium Bose–Einstein condensation in a micron-sized cavity

   https://doi.org/10.1140/epjd/s10053-022-00427-1  

   Asaro, Marcus X.; Herrera, Steven; Fuentes-Garcia, Melina; Cecchini, Gabriel G.; Membreno, Erick E.; Greaves, Rod G.; Mills, Jr., Allen P. (June 2022, The European Physical Journal D)

   AbstractThe quest for making a triplet positronium (Ps) Bose–Einstein condensate confined in a micron-sized cavity in a material such as porous silica faces at least three interrelated problems: (1) About$$10^7$$ ${10}^7$spin polarized Ps atoms must be injected into a small cavity within a porous solid material without vaporizing it. (2) It is known that Ps atoms confined in 30–100 nm diameter cavities in porous silica do not remain in the gas phase, but become stuck to the cavity walls at room temperature (Cooper et al., Phys. Rev. B 97:205302, 2018). (3) Cooling a gas of Ps atoms to cryogenic temperatures by energy exchange with the walls would be a very slow process (Saito and Hyodo, in: Surko, Gianturco (eds) New Directions in Antimatter Chemistry and Physics, Springer Dordrecht, Netherlands, 2001) because of the relatively low collision rate with the walls and the large mismatch between the masses of the Ps and the wall atoms. A possible solution of these difficulties is presented, based on cooling the implanted positrons in an isotopically pure diamond single crystal target, subsequent saturating of the wall Ps coverage so that a substantial portion of the Ps will be in the gaseous state, and thermalizing the gas-phase Ps via collisions with the low effective mass wall Ps. A design process for the target material is outlined as well, including preliminary results in porous cavity fabrication using focused ion beam milling. Graphical abstract 

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4. On Sketching Approximations for Symmetric Boolean CSPs

   Boyland, Joanna; Hwang, Michael; Prasad, Tarun; Singer, Noah; Velusamy, Santhoshini (September 2022, Approximation, Randomization, and Combinatorial Optimization. Algorithms and Techniques (APPROX/RANDOM 2022))

   Chakrabarti, Amit; Swamy, Chaitanya (Ed.)

   A Boolean maximum constraint satisfaction problem, Max-CSP(f), is specified by a predicate f:{-1,1}^k → {0,1}. An n-variable instance of Max-CSP(f) consists of a list of constraints, each of which applies f to k distinct literals drawn from the n variables. For k = 2, Chou, Golovnev, and Velusamy [Chou et al., 2020] obtained explicit ratios characterizing the √ n-space streaming approximability of every predicate. For k ≥ 3, Chou, Golovnev, Sudan, and Velusamy [Chou et al., 2022] proved a general dichotomy theorem for √ n-space sketching algorithms: For every f, there exists α(f) ∈ (0,1] such that for every ε > 0, Max-CSP(f) is (α(f)-ε)-approximable by an O(log n)-space linear sketching algorithm, but (α(f)+ε)-approximation sketching algorithms require Ω(√n) space. In this work, we give closed-form expressions for the sketching approximation ratios of multiple families of symmetric Boolean functions. Letting α'_k = 2^{-(k-1)} (1-k^{-2})^{(k-1)/2}, we show that for odd k ≥ 3, α(kAND) = α'_k, and for even k ≥ 2, α(kAND) = 2α'_{k+1}. Thus, for every k, kAND can be (2-o(1))2^{-k}-approximated by O(log n)-space sketching algorithms; we contrast this with a lower bound of Chou, Golovnev, Sudan, Velingker, and Velusamy [Chou et al., 2022] implying that streaming (2+ε)2^{-k}-approximations require Ω(n) space! We also resolve the ratio for the "at-least-(k-1)-1’s" function for all even k; the "exactly-(k+1)/2-1’s" function for odd k ∈ {3,…,51}; and fifteen other functions. We stress here that for general f, the dichotomy theorem in [Chou et al., 2022] only implies that α(f) can be computed to arbitrary precision in PSPACE, and thus closed-form expressions need not have existed a priori. Our analyses involve identifying and exploiting structural "saddle-point" properties of this dichotomy. Separately, for all threshold functions, we give optimal "bias-based" approximation algorithms generalizing [Chou et al., 2020] while simplifying [Chou et al., 2022]. Finally, we investigate the √ n-space streaming lower bounds in [Chou et al., 2022], and show that they are incomplete for 3AND, i.e., they fail to rule out (α(3AND})-ε)-approximations in o(√ n) space. 

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5. Covalent adsorption of functional groups on N-carbophenes

   https://doi.org/10.1088/2053-1591/ac4c19  

   Junkermeier, Chad E.; Psofogiannakis, George; Paupitz, Ricardo (January 2022, Materials Research Express)

   Abstract Starting from the planar molecule 1,3,5-trihydroxybenzene, Duet al.reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene.[1] 3-carbophene is a member of a novel class of two-dimensional covalent organic framework, [N]-carbophenes (carbophenes). Using a high throughput method, we computed the formation energies and conduction properties of 3-, 4-, 5-, and 6-carbophenes with hydroxyl (OH), carbonyl (CO), nitro (NO2), amine (NH2), carboxyl (COOH) functional groups replacing hydrogen terminating agents. Five hundred and nine structures with randomly picked motifs, with functionalizations from a single functional group per cell to fully functionalized were studied. Our results demonstrate a negatively sloped linear relationship between the degree of functionalization and formation energy when the type of functional group and type of carbophene are held constant. The decrease in formation energy with functionalization makes Du’s synthesis of functionalized 3-carbophene more creditable. The type of carbophene, type of functional group, and the degree of functionalization all play a role in the band structure of the materials. For example, CO functional groups may lead to a mid- gap state pinned to the Fermi level, whereas the other functional groups studied keep the semiconducting nature of pristine carbophene. Thus, because carbonyl functional groups are often present in defected carbon systems, care should be taken to limit the amount of oxygen in carbophene devices where the band gap is important. Thus, this work strengthens the hypothesis of Junkermeier et al.’s hypothesis thatDu et al.synthesized 3-carbophene and not graphenylene.[2] 

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