Ab initio investigation of high-entropy alloys of 3d elements
Ab initio investigation of high-entropy alloys of 3d elements
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DOI：
10.1103/physrevb.87.075144
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发表时间：
2013-02-26
影响因子：
3.7
通讯作者：
Vitos, Levente
中科院分区：
文献类型：
--
作者：
Tian, Fuyang;Varga, Lajos Karoly;Vitos, Levente
使用精确松饼锡轨道 (EMTO) 方法结合相干势近似 (CPA) 研究单相高熵合金。以顺磁面心立方 NiCoFeCr 合金为例，我们将 CPA 结果与使用超晶胞（SC）方法获得的结果进行比较。对于平衡 Wigner-Seitz 半径和弹性特性，单点平均场近似结果与 SC 方法产生一致的结果。接下来，我们采用EMTO-CPA方法研究了CuNiCoFeCrTix (x = 0.0-0.5,1.0)和NiCoFeCrTi高熵合金的块体性能。理论结果与现有实验数据之间的详细比较表明，从头算理论可以正确描述这一类重要工程合金的基本性能。理论预测 NiCoFeCr 和 CuNiCoFeCr 比含钛单相合金（x 大于或等于 0.4 的 CuNiCoFeCrTix 和 NiCoFeCrTi）具有更高的各向同性和更低的延展性。 DOI：10.1103/PhysRevB.87.075144
Single-phase high-entropy alloys are investigated using the exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA). Choosing the paramagnetic face-centered-cubic NiCoFeCr alloy as an example, we compare the CPA results with those obtained using the supercell (SC) method. For the equilibrium Wigner-Seitz radius and elastic properties, the single-site mean-field approximation turns out to yield consistent results with the SC approach. Next, we employ the EMTO-CPA method to study the bulk properties of CuNiCoFeCrTix (x = 0.0-0.5,1.0) and NiCoFeCrTi high-entropy alloys. A detailed comparison between the theoretical results and the available experimental data demonstrates that ab initio theory can properly describe the fundamental properties of this important class of engineering alloys. Theory predicts NiCoFeCr and CuNiCoFeCr to be more isotropic and less ductile than the Ti-containing single-phase alloys (CuNiCoFeCrTix with x greater than or similar to 0.4 and NiCoFeCrTi). DOI: 10.1103/PhysRevB.87.075144