Average-atom interatomic potential for random alloys

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Effect of solute-solute interactions on strengthening of random alloys from dilute to high entropy alloys

William Curtin, Shankha Nag

The yield strength of random metal alloys, i.e. alloys with random occupation of the crystalline lattice sites by the elemental constituent atoms all considered as solutes, is primarily understood as controlled by solute/dislocation interactions. Solute-so ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Concurrent multiscale modeling and theory of solute-strengthening for dilute and complex concentrated alloys

Shankha Nag

Under common processing conditions, both dilute and complex concentrated alloys are often realized as random alloys, with no correlation in the occupancy of lattice sites by the constituent atom types. The current thesis primary addresses two problems in r ...

EPFL2020

Machine learning for metallurgy I. A neural-network potential for Al-Cu

William Curtin, Albert Johann Glensk, Daniel John Gilles Marchand, Abhinav Jain

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...

2020

Solidity without inhomogeneity: perfectly homogeneous, weakly coupled, UV-complete solids

Angelo Esposito

Solid-like behavior at low energies and long distances is usually associated with the spontaneous breaking of spatial translations at microscopic scales, as in the case of a lattice of atoms. We exhibit three quantum field theories that are renormalizable, ...

Springer Nature2020

Investigation of the fine structure of antihydrogen

Shirit Cohen

At the historic Shelter Island Conference on the Foundations of Quantum Mechanics in 1947, Willis Lamb reported an unexpected feature in the fine structure of atomic hydrogen: a separation of the 2S(1/2) and 2P(1/2) states(1). The observation of this separ ...

2020

Modelling long-range interactions in multiscale simulations of ferromagnetic materials

Doghonay Arjmand

Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic approach handles th ...

SPRINGER2020

Influence of Minor Cr Additions on Crystal Growth in Rapidly Solidified Al-20Zn Alloys

Michel Rappaz

It has been discovered quite recently that Icosahedral Short-Range Order (ISRO) of atoms in the liquid phase of metallic alloys surrounding some trace elements added to the melt can influence both the nucleation and growth of the primary phase. In this wor ...

2020

Atomistic-continuum coupling of random alloys

William Curtin, Till Junge, Shankha Nag

Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...

IOP PUBLISHING LTD2019

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

American Physical Society (APS)2019

Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination

Christoph Leopold Talirz, Daniele Passerone

We study the band gap of finite NA=7 armchair graphene nanoribbons (7-AGNRs) on Au(111) through scanning tunneling microscopy/spectroscopy combined with density functional theory calculations. The band gap of 7-AGNRs with lengths of 8 nm and more is conver ...

WILEY-V C H VERLAG GMBH2019

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