Machine learning force fields: construction, validation, and outlook
Force fields developed with machine learning methods in tandem with quantum mechanics
are beginning to find merit, given their (i) low cost,(ii) accuracy, and (iii) versatility. Recently …
are beginning to find merit, given their (i) low cost,(ii) accuracy, and (iii) versatility. Recently …
Enhanced strength and temperature dependence of mechanical properties of Li at small scales and its implications for Li metal anodes
Most next-generation Li ion battery chemistries require a functioning lithium metal (Li)
anode. However, its application in secondary batteries has been inhibited because of …
anode. However, its application in secondary batteries has been inhibited because of …
Room temperature elastic moduli and Vickers hardness of hot-pressed LLZO cubic garnet
Abstract Cubic garnet Li 6.24 La 3 Zr 2 Al 0.24 O 11.98 (LLZO) is a candidate material for
use as an electrolyte in Li–Air and Li–S batteries. The use of LLZO in practical devices will …
use as an electrolyte in Li–Air and Li–S batteries. The use of LLZO in practical devices will …
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
Accurate prediction of thermodynamic properties requires an extremely accurate
representation of the free-energy surface. Requirements are twofold—first, the inclusion of …
representation of the free-energy surface. Requirements are twofold—first, the inclusion of …
[HTML][HTML] Strain-stabilized Al-containing high-entropy sublattice nitrides
A Kretschmer, D Holec, K Yalamanchili, H Rudigier… - Acta materialia, 2022 - Elsevier
The impact of configurational entropy, enthalpy, and strain energy on the phase stability of
high-entropy materials has not yet been investigated quantitatively. We used ab-initio …
high-entropy materials has not yet been investigated quantitatively. We used ab-initio …
Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver
C Malica, A Dal Corso - Journal of Physics: Condensed Matter, 2020 - iopscience.iop.org
We present ab-initio calculations of the quasi-harmonic temperature dependent elastic
constants. The isothermal elastic constants are calculated at each temperature as second …
constants. The isothermal elastic constants are calculated at each temperature as second …
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
X Gong, A Dal Corso - The Journal of Chemical Physics, 2024 - pubs.aip.org
We present the ab initio thermoelastic properties of body-centered cubic molybdenum under
extreme conditions obtained within the quasi-harmonic approximation including both the …
extreme conditions obtained within the quasi-harmonic approximation including both the …
Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys
We present a new classical interatomic potential designed for simulation of the W-Mo-Nb
system. The angular-dependent format of the potential allows for reproduction of many …
system. The angular-dependent format of the potential allows for reproduction of many …
Generalized quasiharmonic approximation via space group irreducible derivatives
The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for
interacting phonons under constant pressure, bringing the effects of anharmonicity into …
interacting phonons under constant pressure, bringing the effects of anharmonicity into …
Elastemp—A workflow to compute the quasi-harmonic temperature dependent elastic constants of materials
K Balasubramanian, S Manna… - Computational Materials …, 2023 - Elsevier
Elastic constants characterize the stiffness of a material. A linear relationship between the
stress and strain tensors in the limit of infinitesimal deformation is used to define and …
stress and strain tensors in the limit of infinitesimal deformation is used to define and …