TY - JOUR

T1 - Simple approach to current-induced bond weakening in ballistic conductors

AU - Papior, N.

AU - Leitherer, S.

AU - Brandbyge, M.

PY - 2022/10/3

Y1 - 2022/10/3

N2 - We present a simple, first-principles scheme for calculating mechanical properties of nonequilibrium bulk systems assuming an ideal ballistic distribution function for the electronic states described by the external voltage bias. This allows for fast calculations of estimates of the current-induced stresses inside bulk systems carrying a ballistic current. The stress is calculated using the Hellmann-Feynman theorem, and is in agreement with the derivative of the nonequilibrium free energy. We illustrate the theory and present results for one-dimensional (1D) metal chains of Au, Cu, Al, Pt, Pb, and Ir. We compare the dependence of ultimate tensile strength on the applied voltage which shows a remarkable difference. In particular, for these model systems, gold is seen to be the most stable under strong current, while aluminum is the least stable. Interestingly, this agrees with the ordering of break voltages among the metals found in experiments, suggesting that a current-induced "embrittlement" effect could play a role.

AB - We present a simple, first-principles scheme for calculating mechanical properties of nonequilibrium bulk systems assuming an ideal ballistic distribution function for the electronic states described by the external voltage bias. This allows for fast calculations of estimates of the current-induced stresses inside bulk systems carrying a ballistic current. The stress is calculated using the Hellmann-Feynman theorem, and is in agreement with the derivative of the nonequilibrium free energy. We illustrate the theory and present results for one-dimensional (1D) metal chains of Au, Cu, Al, Pt, Pb, and Ir. We compare the dependence of ultimate tensile strength on the applied voltage which shows a remarkable difference. In particular, for these model systems, gold is seen to be the most stable under strong current, while aluminum is the least stable. Interestingly, this agrees with the ordering of break voltages among the metals found in experiments, suggesting that a current-induced "embrittlement" effect could play a role.

KW - ATOMIC-SCALE

KW - QUANTIZED CONDUCTANCE

KW - TRANSPORT

KW - BREAKING

U2 - 10.1103/PhysRevB.106.155401

DO - 10.1103/PhysRevB.106.155401

M3 - Journal article

VL - 106

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 15

M1 - 155401

ER -