Hydrogen and Deuterium Tunneling in Niobium

TL;DR

This study employs density functional theory to analyze hydrogen and deuterium tunneling in niobium, revealing atomic configurations, potential energy landscapes, and tunneling characteristics consistent with experimental data.

Contribution

It provides a detailed quantum mechanical analysis of H and D tunneling in niobium, linking theoretical calculations with experimental observations.

Findings

Atomic configurations of H and D in Nb identified

Double-well potentials for O-H and O-D characterized

Tunneling parameters agree with heat capacity and neutron scattering data

Abstract

We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities and embedded in bulk Nb. We calculate the double-well potential for O-H and O-D impurities, wave functions, and tunnel splittings for H and D atoms. Our results are in agreement with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D.