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首页> 外文会议>2018年第65回応用物理学会春季学術講演会講演予稿集 >Ab Initio Exploration of Diamond Doping and Its Possible Effect on Mechanical Properties
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Ab Initio Exploration of Diamond Doping and Its Possible Effect on Mechanical Properties

机译：金刚石掺杂的从头算探索及其对力学性能的可能影响

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Doping of diamond, specifically with ions such as Ga+ was reported to influence the machining performance of diamond tools during cutting of ferrous materials. We investigate ab initio, using Density Functional Theory, the effects of doping that might affect the diamond wear. We consider mechanical effects via possible solution strengthening as well as electronic effects via dopant-induced modifications of the band alignment at the diamond-iron interface. We compute interstitial and substitutional dopants of different valence and different ionic radius (Ga, B, N, P) to help disambiguate electronic and mechanical effects. B and Ga atoms as substitutional dopants are p-type while N and P atoms lead to n-type doping and all interstitial dopants are n-type. The defect formation energies of all types of dopants are strongly positive (i.e. thermodynamically unfavored), indicating kinetically stabilized systems. Substitutional dopants are strongly energetically preferred to interstitials. In addition, semi-di(tri)-vacancies were investigated. They can be seen as substitutional doping where one dopant replaces two(three) neighbored host atoms. We found that elements like B and N are more stable as substitutional dopants whereas Ga and P are more stable as semi-di-vacancies while no element tested preferred the semi-tri-vacancy configuration. Depending on the element used as dopant, the difference in formation energy between substitutional site and semi-di-vacancy can reach 1 to 4 eV. The effects of dopants on the bulk modulus are not found to be substantial, changing it (vs pure diamond) by within 10%. We therefore also investigate the effects the effects on band alignment at the interface between iron and diamond and thereby on possible electrochemical reactions that might facilitate or inhibit diamond wear.
机译：据报道，金刚石的掺杂，特别是掺杂有诸如Ga +的离子，会影响铁质材料切割过程中金刚石工具的加工性能。我们使用密度泛函理论从头开始研究掺杂的影响，该影响可能会影响钻石的磨损。我们考虑了通过可能的溶液强化产生的机械效应，以及通过掺杂剂引起的金刚石-铁界面处的能带取向改变的电子效应。我们计算不同价态和不同离子半径（Ga，B，N，P）的间隙和替代掺杂物，以帮助消除电子和机械效应。 B和Ga原子作为取代型掺杂剂为p型，而N和P原子导致为n型掺杂，所有的间隙性掺杂剂均为n型。所有类型的掺杂剂的缺陷形成能都是强正的（即热力学上不利的），表明该体系是动力学稳定的。替代能量的掺杂剂在能量上强烈优于间隙填隙。另外，还研究了半二（tri）空位。它们可以看作是替代掺杂，其中一种掺杂剂替代了两个（三个）相邻的宿主原子。我们发现像B和N这样的元素作为取代掺杂剂更稳定，而Ga和P作为半二空位更稳定，而没有经过测试的元素更喜欢半三空位构型。取决于用作掺杂剂的元素，取代位点和半双空位之间的形成能差可以达到1-4 eV。没有发现掺杂剂对体积模量的影响很大，将其（相对于纯金刚石）变化了10％以内。因此，我们还研究了对铁和金刚石之间的界面处的能带排列的影响，从而影响了可能促进或抑制金刚石磨损的电化学反应。

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