Abstract Novel magnetic resonance imaging (MRI) compatible P6/mmm-Zr8Hf4, Fd3m-Zr2Mo4 and Pm3m-ZrRu alloys with ultralow magnetic moment have been uncovered via first-principles evolutionary simulations. Their optimized lattice constants, elastic moduli, Vickers hardness, tensile strength, fracture toughness and ductility index have been calculated and discussed. These phases are thermodynamically, mechanically and dynamically stable. The calculated density of states reveals their metallic nature and hardness origin. Hardness and tensile strength of all specimens were significantly improved compared with those of pure Zr, Hf, Mo and Ru elements. Particularly, Zr2Mo4 and ZrRu phases also exhibit impressive ductile behavior.

中文翻译：

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具有增强机械性能的磁共振成像 (MRI) 兼容 ZrX（X = Hf、Mo 和 Ru）合金作为替代生物医学应用

摘要 通过第一性原理演化模拟发现了具有超低磁矩的新型磁共振成像 (MRI) 兼容 P6/mmm-Zr8Hf4、Fd3m-Zr2Mo4 和 Pm3m-ZrRu 合金。计算并讨论了它们优化的晶格常数、弹性模量、维氏硬度、拉伸强度、断裂韧性和延展性指数。这些相在热力学、机械和动态方面都是稳定的。计算出的态密度揭示了它们的金属性质和硬度来源。与纯 Zr、Hf、Mo 和 Ru 元素相比，所有试样的硬度和抗拉强度都有显着提高。特别是，Zr2Mo4 和 ZrRu 相也表现出令人印象深刻的延展性。