176 citations · 378 across the 12 of their papers we have counts for
13 papers
The effect of multi-occupancy traps on the diffusion and retention of multiple hydrogen isotopes in irradiated tungsten and vanadium
Sanjeet Kaur, Daniel R. Mason, Prashanth Srinivasan +5
We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes (HI) with multi-occupancy traps parameterized by first principles calculations. We s…
An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten
Daniel R. Mason, Duc Nguyen-Manh, Victor W. Lindblad +2
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containin…
Magnetochemical effects on phase stability and vacancy formation in fcc Fe-Ni alloys
Kangming Li, Chu-Chun Fu, Maylise Nastar +2
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interact…
Chromium-vacancy clusters in dilute bcc Fe-Cr alloys: an ab initio study
M. Yu. Lavrentiev, D. Nguyen-Manh, S. L. Dudarev
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations…
Magnetic Cluster Expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys
M. Y. Lavrentiev, J. S. Wróbel, D. Nguyen-Manh +2
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using t…
Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys
Jan S. Wrobel, Duc Nguyen-Manh, Mikhail Yu. Lavrentiev +2
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cl…
Magnetic and Thermodynamic properties of face-centered cubic Fe-Ni alloys
M. Yu. Lavrentiev, J. S. Wrobel, D. Nguyen-Manh +1
A model lattice ab initio parameterised Hamiltonian spanning a broad range of alloy compositions and a large variety of chemical and magnetic configurations has been developed for…
A novel Monte Carlo model and simulations of magnetic alloys for nuclear applications
M. Yu. Lavrentiev, D. Nguyen-Manh, J. Wrobel +1
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties o…
Constrained non-collinear magnetism in disordered Fe and Fe-Cr alloys
D. Nguyen-Manh, Pui-Wai Ma, M. Yu. Lavrentiev +1
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires unders…
Excited states of linear polyenes
William Barford, Robert J. Bursill, Mikhail Yu Lavrentiev
We present density matrix renormalisation group calculations of the Pariser- Parr-Pople-Peierls model of linear polyenes within the adiabatic approximation. We calculate the vertic…
Effect of Quantised Lattice Fluctuations on the Electronic States of Polyenes
W. Barford, R. J. Bursill, M. Yu Lavrentiev
We solve a model of interacting electrons coupled to longitudinal phonons using the density matrix renormalisation group method. The model is parametrised for polyenes. We calculat…
A theoretical investigation of the low lying electronic structure of poly(p-phenylene vinylene)
Mikhail Yu. Lavrentiev, William Barford, Simon J. Martin +2
The two-state molecular orbital model of the one-dimensional phenyl-based semiconductors is applied to poly(p-phenylene vinylene). The energies of the low-lying excited states are…
DMRG Calculations of the Low-lying Excitations and Nonlinear Optical Properties of poly(para-phenylene)
W. Barford, R. J. Bursill, M. Yu. Lavrentiev
The two state molecular orbital (2-MO) model of the phenyl based semiconductors is used to calculate the low-lying spectra of the Ag and Bu states of poly(para-phenylene) (PPP). Th…