Publication

Extreme Anharmonicity and Thermal Contraction of One-Dimensional Wires

2025

Abstract

Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throughput screening─CuC2, TaSe3, and AuSe2─to gain insight into the thermodynamic and anharmonic behaviors of nanowires that could be exfoliated from weakly bonded three-dimensional materials. We analyze thermal stability, linear thermal expansion, and anharmonic heat capacity using the stochastic self-consistent harmonic approximation. Notably, our work unveils exotic features common among all one-dimensional wires: a colossal record negative thermal expansion and very large deviations from the Dulong–Petit law due to strong anharmonicity.

Official source

https://infoscience.epfl.ch/entities/publication/59c79c01-baf8-4146-b427-f35841e067f1

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2025

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/59c79c01-baf8-4146-b427-f35841e067f1

About this result

Related concepts (31)

Large deviations theory

In probability theory, the theory of large deviations concerns the asymptotic behaviour of remote tails of sequences of probability distributions. While some basic ideas of the theory can be traced to Laplace, the formalization started with insurance mathematics, namely ruin theory with Cramér and Lundberg. A unified formalization of large deviation theory was developed in 1966, in a paper by Varadhan. Large deviations theory formalizes the heuristic ideas of concentration of measures and widely generalizes the notion of convergence of probability measures.

Standard deviation

In statistics, the standard deviation is a measure of the amount of variation or dispersion of a set of values. A low standard deviation indicates that the values tend to be close to the mean (also called the expected value) of the set, while a high standard deviation indicates that the values are spread out over a wider range. Standard deviation may be abbreviated SD, and is most commonly represented in mathematical texts and equations by the lower case Greek letter σ (sigma), for the population standard deviation, or the Latin letter s, for the sample standard deviation.

Rate function

In mathematics — specifically, in large deviations theory — a rate function is a function used to quantify the probabilities of rare events. Such functions are used to formulate large deviation principle. A large deviation principle quantifies the asymptotic probability of rare events for a sequence of probabilities. A rate function is also called a Cramér function, after the Swedish probabilist Harald Cramér. Rate function An extended real-valued function I : X → [0, +∞] defined on a Hausdorff topological space X is said to be a rate function if it is not identically +∞ and is lower semi-continuous, i.

Related publications (1)

Extreme Anharmonicity and Thermal Contraction of One-Dimensional Wires

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