TY - JOUR
AU - Xinran Zhou
AU - Xinyao Wang
AU - Annie Barnett
AU - Emily H Mang
AU - Michael Falk
AU - Mitra L Taheri
AU - Jaime Marian
AB - <p>
                    In this work, we report on large-scale molecular-dynamics (MD) simulations of displacement cascades in equiatomic NbMoTaW alloys at PKA energies ranging from 0.15 to 150 keV. We find defect production to be strongly dependent on recoil energy, scaling sublinearly up to 10 keV, and linearly thereafter. We find the sublinear regime to be defined by low values of surviving Frenkel pairs, typically found as isolated point defects or small defect clusters, while at higher recoil energies dense cascades become more frequent, leading to splitting into subcascades and the production of relatively large prismatic-dislocation loops with
                    <a:math xmlns:a="http://www.w3.org/1998/Math/MathML">
                      <a:mrow>
                        <a:mo>〈</a:mo>
                        <a:mn>111</a:mn>
                        <a:mo>〉</a:mo>
                      </a:mrow>
                    </a:math>
                    and
                    <b:math xmlns:b="http://www.w3.org/1998/Math/MathML">
                      <b:mrow>
                        <b:mo>〈</b:mo>
                        <b:mn>001</b:mn>
                        <b:mo>〉</b:mo>
                      </b:mrow>
                    </b:math>
                    Burgers vectors. These loops immobilize large fractions of defects, leading to a rapid growth of the number of surviving defects in the linear regime. We also anneal post-cascade defect configurations using object-kinetic Monte Carlo (OKMC) simulations to account for intracascade recombination on time scales not accessible to MD simulations. Cascade annealing is strongly temperature dependent, with the OKMC simulations only showing significant recovery at 1000 K but not below. Our results are in general agreement with existing published data for refractory concentrated alloys.
                  </p>
BT - Physical Review Materials
DA - 09/02/2026
DO - 10.1103/ngh9-3zkn
IS - 2
N2 - <p>
                    In this work, we report on large-scale molecular-dynamics (MD) simulations of displacement cascades in equiatomic NbMoTaW alloys at PKA energies ranging from 0.15 to 150 keV. We find defect production to be strongly dependent on recoil energy, scaling sublinearly up to 10 keV, and linearly thereafter. We find the sublinear regime to be defined by low values of surviving Frenkel pairs, typically found as isolated point defects or small defect clusters, while at higher recoil energies dense cascades become more frequent, leading to splitting into subcascades and the production of relatively large prismatic-dislocation loops with
                    <a:math xmlns:a="http://www.w3.org/1998/Math/MathML">
                      <a:mrow>
                        <a:mo>〈</a:mo>
                        <a:mn>111</a:mn>
                        <a:mo>〉</a:mo>
                      </a:mrow>
                    </a:math>
                    and
                    <b:math xmlns:b="http://www.w3.org/1998/Math/MathML">
                      <b:mrow>
                        <b:mo>〈</b:mo>
                        <b:mn>001</b:mn>
                        <b:mo>〉</b:mo>
                      </b:mrow>
                    </b:math>
                    Burgers vectors. These loops immobilize large fractions of defects, leading to a rapid growth of the number of surviving defects in the linear regime. We also anneal post-cascade defect configurations using object-kinetic Monte Carlo (OKMC) simulations to account for intracascade recombination on time scales not accessible to MD simulations. Cascade annealing is strongly temperature dependent, with the OKMC simulations only showing significant recovery at 1000 K but not below. Our results are in general agreement with existing published data for refractory concentrated alloys.
                  </p>
PB - American Physical Society (APS)
PY - 2026
T2 - Physical Review Materials
TI - Primary defect production from molecular dynamics simulations of high-energy displacement cascades in NbMoTaW alloys
UR - https://doi.org/10.1103/ngh9-3zkn
VL - 10
SN - 2475-9953
ER -