74 citations · 149 across the 12 of their papers we have counts for
13 papers
Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles
Mikołaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti +14
Foundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials…
Structure-Dependent Chemical Order Modification in Strained Alloy Nanoparticles
Yue Wang, Zibo Chen, Evropi Toulkeridou +2
Alloy nanoparticles (nanoalloys) exhibit tuneable physicochemical properties that depend sensitively on their atomic arrangement, making control over chemical ordering a central ch…
Nanoscale Phase Distribution Governs Exchange Bias in Multiphase Magnetic Nanoparticles
Murtaza Bohra, Stefanos Giaremis, Vidyadhar Singh +3
Exchange bias at ferromagnet-antiferromagnet interfaces underpins magnetic memory, spintronic devices, and nanoscale electromagnetic technologies, yet its behaviour in complex nano…
Order-disorder duality of high entropy alloys extends non-linear optics
Valentin A. Milichko, Ekaterina Gunina, Nikita Kulachenkov +21
Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffecti…
Density functional description of long-range electron Coulomb interactions in bulk SnS
Stefanos Giaremis, Joseph Kioseoglou, Eleni Chatzikyriakou
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is s…
Phonon Interference at the Atomic Scale
Paul Desmarchelier, Efstrátios Nikidis, Yoshiaki Nakamura +3
Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstac…
Thermal insulation and heat guiding using nanopatterned MoS2
Peng Xiao, Alexandros El Sachat, Emigdio Chávez Angel +5
In the modern electronics overheating is one of the major reasons for device failure. Overheating causes irreversible damage to circuit components and can also lead to fire, explos…
Data-driven simulation and characterisation of gold nanoparticle melting
Claudio Zeni, Kevin Rossi, Theodore Pavloudis +4
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields,…
Decorated dislocations against phonon propagation for thermal management
Stefanos Giaremis, Joseph Kioseoglou, Mykola Isaiev +3
The impact of decorated dislocations on the effective thermal conductivity of GaN is investigated by means of equilibrium molecular dynamics simulations via the Green-Kubo approach…
Ab initio investigation of the AlN:Er system
Th. Pavloudis, Valérie Brien, Joseph Kioseoglou
In the present study an ab initio investigation on the AlN:Er system for concentrations of Er ranging from 0.78 to 12.5 % is presented. The crystallographic localisation of the rar…
Enhanced thermal conductivity in percolating nanocomposites: a molecular dynamics investigation
Konstantinos Termentzidis, Valentina M. Giordano, Maria Katsikini +5
In this work we present a molecular dynamics investigation of thermal transport in a silica-gallium nitride nanocomposite. A surprising enhancement of the thermal conductivity for…
Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals
Eleni Chatzikyriakou, Padeleimon Karafiloglou, Joseph Kioseoglou
The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions w…
Impact of Screw and Edge Dislocation on the Thermal Conductivity of Nanowires and Bulk GaN
Konstantinos Termentzidis, Mykola Isaiev, Anastasiia Salnikova +3
We report on thermal transport properties of wurtzite GaN in the presence of dislocations, by using molecular dynamics simulations. A variety of isolated dislocations in a nanowire…