【摘要】：采用密度泛函理論中的虛擬晶體近似方法研究了Zr和Ru摻雜Pd體系的相結(jié)構(gòu)穩(wěn)定性。搭建了3種可能的虛擬晶體近似模型,并計(jì)算了體系的彈性常數(shù)正方剪切常數(shù)、體模量、剪切模量、楊氏模量、Cauchy壓力值和態(tài)密度等。計(jì)算結(jié)果表明根據(jù)正方剪切常數(shù)判斷Pd-5Ru-1Zr[T(3)]是Pd-Ru-Zr體系中最穩(wěn)定的相,根據(jù)Cauchy壓力值判斷Pd-10Ru-1Zr[T(2)]是硬脆相,并且具有較強(qiáng)的方向鍵,隨著Ru和Zr原子逐步替代Pd原子,體系的化學(xué)鍵強(qiáng)度和硬度逐漸增大,但是相結(jié)構(gòu)穩(wěn)定性有所降低。
[Abstract]:The phase structure stability of Zr and Ru doped Pd system was studied by using the virtual crystal approximation method in density functional theory. Three possible approximate models of virtual crystals were established and the normal shear constant bulk modulus shear modulus Young's modulus Cauchy pressure value and density of state were calculated. The results show that Pd-5Ru-1Zr [T (3)] is the most stable phase in Pd-Ru-Zr system based on the square shear constant, and Pd-10Ru-1Zr [T (2)] is a hard brittle phase based on the Cauchy pressure, and has a strong direction bond. With the Ru and Zr atoms gradually replacing Pd atoms, The chemical bond strength and hardness of the system increased gradually, but the stability of phase structure decreased.
【作者單位】： 昆明貴金屬研究所稀貴金屬綜合利用新技術(shù)國(guó)家重點(diǎn)實(shí)驗(yàn)室;
【基金】：National Natural Science Foundation of China(u0837601) Key Project of Yunnan on Applied Fundamental Research(2011FA026) Innovative Team of Yunnan Province based on Sino-Platinum Metals Co.,Ltd.Platinum Metals New Contact Materials and Preparation Technology(2012HC027) Innovative Team of Kunming(2012-01-01-A-R-07-0005)
【分類號(hào)】：TG146.36
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本文編號(hào)：2247741